Structural Complex
Chemical ID: A1C05
IUPAC Name: 1-[(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCc1nccs1)N1CCc2[nH]cnc2[C@H]1c1cc2ccccc2o1
InChI: InChI=1S/C20H18N4O2S/c25-18(6-5-17-21-8-10-27-17)24-9-7-14-19(23-12-22-14)20(24)16-11-13-3-1-2-4-15(13)26-16/h1-4,8,10-12,20H,5-7,9H2,(H,22,23)/t20-/m1/s1
InChI Key: NINHBCVEDCFQPV-HXUWFJFHSA-N
Physiochemical Descriptor:
Formula: C20 H18 N4 O2 S
Molecular weight: 378.448
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 27
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-[(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
OpenEye OEToolkits 3.1.0.0 1-[(4~{S})-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(CCc1nccs1)N1CCc2[NH]cnc2C1c1cc2ccccc2o1
InChI InChI 1.06 InChI=1S/C20H18N4O2S/c25-18(6-5-17-21-8-10-27-17)24-9-7-14-19(23-12-22-14)20(24)16-11-13-3-1-2-4-15(13)26-16/h1-4,8,10-12,20H,5-7,9H2,(H,22,23)/t20-/m1/s1
InChIKey InChI 1.06 NINHBCVEDCFQPV-HXUWFJFHSA-N
SMILES_CANONICAL CACTVS 3.385 O=C(CCc1sccn1)N2CCc3[nH]cnc3[C@H]2c4oc5ccccc5c4
SMILES CACTVS 3.385 O=C(CCc1sccn1)N2CCc3[nH]cnc3[CH]2c4oc5ccccc5c4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)cc(o2)[C@@H]3c4c([nH]cn4)CCN3C(=O)CCc5nccs5
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)cc(o2)C3c4c([nH]cn4)CCN3C(=O)CCc5nccs5
Chemical Database Mapping
Database Reference ID
PubChem 169164588,177758493
SureChEMBL 31699120
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