Structural Complex
Chemical ID: A1CHB
IUPAC Name: N-{5-[(R)-amino(hydroxy)(methyl)-lambda~4~-sulfanyl]-4-methyl-1,3-thiazol-2-yl}-2-(2',5'-difluoro[1,1'-biphenyl]-4-yl)-N-methylacetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nccs1
InChI: InChI=1S/C17H14N2OS/c20-16(19-17-18-10-11-21-17)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11H,12H2,(H,18,19,20)
InChI Key: GXRUAOALEMSBQT-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C20 H21 F2 N3 O2 S2
Molecular weight: 437.526
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{5-[(R)-amino(hydroxy)(methyl)-lambda~4~-sulfanyl]-4-methyl-1,3-thiazol-2-yl}-2-(2',5'-difluoro[1,1'-biphenyl]-4-yl)-N-methylacetamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[5-(azanyl-methyl-oxidanyl-$l^{4}-sulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[4-[2,5-bis(fluoranyl)phenyl]phenyl]-~{N}-methyl-ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cc1nc(sc1S(C)(N)O)N(C)C(=O)Cc1ccc(cc1)c1cc(F)ccc1F
InChI InChI 1.06 InChI=1S/C20H21F2N3O2S2/c1-12-19(29(3,23)27)28-20(24-12)25(2)18(26)10-13-4-6-14(7-5-13)16-11-15(21)8-9-17(16)22/h4-9,11,27H,10,23H2,1-3H3
InChIKey InChI 1.06 XMZIBPDSCWYNDP-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CN(C(=O)Cc1ccc(cc1)c2cc(F)ccc2F)c3sc(c(C)n3)[S@](C)(N)O
SMILES CACTVS 3.385 CN(C(=O)Cc1ccc(cc1)c2cc(F)ccc2F)c3sc(c(C)n3)[S](C)(N)O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(sc(n1)N(C)C(=O)Cc2ccc(cc2)c3cc(ccc3F)F)[S@@](C)(N)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(sc(n1)N(C)C(=O)Cc2ccc(cc2)c3cc(ccc3F)F)S(C)(N)O
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