Structural Complex
Chemical ID: A1CTN
IUPAC Name: 4-[2-(2-amino-4-methyl-1H-1,3-benzimidazol-1-yl)acetamido]-N-benzyl-3-chloro-2-methylbenzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cn1cnc2ccccc21)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChI: InChI=1S/C23H20N4O2/c28-22(15-27-16-25-20-8-4-5-9-21(20)27)26-19-12-10-18(11-13-19)23(29)24-14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,24,29)(H,26,28)
InChI Key: OQPDTUUNQMAEQE-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H24 Cl N5 O2
Molecular weight: 461.943
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 9
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 14.52 4-[2-(2-amino-4-methyl-1H-1,3-benzimidazol-1-yl)acetamido]-N-benzyl-3-chloro-2-methylbenzamide
OpenEye OEToolkits 3.1.0.0 4-[2-(2-azanyl-4-methyl-benzimidazol-1-yl)ethanoylamino]-3-chloranyl-2-methyl-~{N}-(phenylmethyl)benzamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(NCc1ccccc1)c1ccc(NC(=O)Cn2c3cccc(C)c3nc2N)c(Cl)c1C
InChI InChI 1.06 InChI=1S/C25H24ClN5O2/c1-15-7-6-10-20-23(15)30-25(27)31(20)14-21(32)29-19-12-11-18(16(2)22(19)26)24(33)28-13-17-8-4-3-5-9-17/h3-12H,13-14H2,1-2H3,(H2,27,30)(H,28,33)(H,29,32)
InChIKey InChI 1.06 JLEQCAJZZGMRCS-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cccc2n(CC(=O)Nc3ccc(c(C)c3Cl)C(=O)NCc4ccccc4)c(N)nc12
SMILES CACTVS 3.385 Cc1cccc2n(CC(=O)Nc3ccc(c(C)c3Cl)C(=O)NCc4ccccc4)c(N)nc12
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cccc2c1nc(n2CC(=O)Nc3ccc(c(c3Cl)C)C(=O)NCc4ccccc4)N
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cccc2c1nc(n2CC(=O)Nc3ccc(c(c3Cl)C)C(=O)NCc4ccccc4)N
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