ISDA: 9HI0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IU2

IUPAC Name: 3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-~{N}-pyridin-4-yl-propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCNC(=O)Nc1ccon1)Nc1ccncc1

InChI: InChI=1S/C12H13N5O3/c18-11(15-9-1-5-13-6-2-9)3-7-14-12(19)16-10-4-8-20-17-10/h1-2,4-6,8H,3,7H2,(H,13,15,18)(H2,14,16,17,19)

InChI Key: RFBBGYAWCJBCEX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H15 N5 O3

Molecular weight: 289.290

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-~{N}-pyridin-4-yl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H15N5O3/c1-9-8-11(18-21-9)17-13(20)15-7-4-12(19)16-10-2-5-14-6-3-10/h2-3,5-6,8H,4,7H2,1H3,(H,14,16,19)(H2,15,17,18,20)
InChIKey	InChI	1.06	CHTQBKADVVXGAL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(NC(=O)NCCC(=O)Nc2ccncc2)c1
SMILES	CACTVS	3.385	Cc1onc(NC(=O)NCCC(=O)Nc2ccncc2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(no1)NC(=O)NCCC(=O)Nc2ccncc2
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(no1)NC(=O)NCCC(=O)Nc2ccncc2

Chemical Database Mapping

Database	Reference ID
PubChem	51105698
ZINC	ZINC000058332539