Structural Complex
Chemical ID: WGZ
IUPAC Name: 5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(COc2csc(-n3cnc4ccc(OC5CCNCC5)cc43)c2)cc1
InChI: InChI=1S/C23H23N3O2S/c1-2-4-17(5-3-1)14-27-20-13-23(29-15-20)26-16-25-21-7-6-19(12-22(21)26)28-18-8-10-24-11-9-18/h1-7,12-13,15-16,18,24H,8-11,14H2
InChI Key: NJBHIYKSFDCGCN-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C27 H27 F3 N4 O3 S
Molecular weight: 544.588
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 10.04 5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide
OpenEye OEToolkits 1.6.1 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 FC(F)(F)c1ccccc1C(Oc5c(sc(n4cnc3ccc(OC2CCN(C)CC2)cc34)c5)C(=O)N)C
SMILES_CANONICAL CACTVS 3.352 C[C@@H](Oc1cc(sc1C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F
SMILES CACTVS 3.352 C[CH](Oc1cc(sc1C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 1.6.1 C[C@H](c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cnc4c3cc(cc4)OC5CCN(CC5)C
SMILES OpenEye OEToolkits 1.6.1 CC(c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cnc4c3cc(cc4)OC5CCN(CC5)C
InChI InChI 1.03 InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/m1/s1
InChIKey InChI 1.03 SWIVJTVGOIXUKC-MRXNPFEDSA-N
Chemical Database Mapping
Database Reference ID
PubChem 16050925
ZINC ZINC000059716256
SureChEMBL SCHEMBL2977519
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