ISDA: 6T1M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: M8K

IUPAC Name: 4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c1ccccc1

InChI: InChI=1S/C20H22N4O/c25-20(15-7-3-1-4-8-15)21-16-9-10-17-18(13-16)23-19(22-17)14-24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,21,25)(H,22,23)

InChI Key: ZOIIAWJMYOFEMW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H21 N5 O

Molecular weight: 359.424

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H21N5O/c22-13-15-4-6-16(7-5-15)21(27)23-17-8-9-18-19(12-17)25-20(24-18)14-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,14H2,(H,23,27)(H,24,25)
InChIKey	InChI	1.03	PYUJNKLBJTZGDT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N
SMILES	CACTVS	3.385	O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc([nH]3)CN4CCCCC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc([nH]3)CN4CCCCC4

Chemical Database Mapping

Database	Reference ID
PubChem	139592539

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