ISDA: 5WS0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 7U6

IUPAC Name: 2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1nc2ccccc2[nH]1)N1CCNCC1

InChI: InChI=1S/C12H14N4O/c17-12(16-7-5-13-6-8-16)11-14-9-3-1-2-4-10(9)15-11/h1-4,13H,5-8H2,(H,14,15)

InChI Key: CPSXHDNWKIRHJV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H15 N5 O2

Molecular weight: 273.291

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-piperazin-1-ylcarbonyl-1~{H}-benzimidazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H15N5O2/c14-11(19)8-2-1-3-9-10(8)17-12(16-9)13(20)18-6-4-15-5-7-18/h1-3,15H,4-7H2,(H2,14,19)(H,16,17)
InChIKey	InChI	1.03	HTXIMVGBKIQCLG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cccc2[nH]c(nc12)C(=O)N3CCNCC3
SMILES	CACTVS	3.385	NC(=O)c1cccc2[nH]c(nc12)C(=O)N3CCNCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCNCC3)C(=O)N
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCNCC3)C(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	124037118
ZINC	ZINC000584905383