ISDA: 8R6J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Y7F

IUPAC Name: 2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccc(-c2nc(-c3cccs3)no2)s1)c1ccn[nH]1

InChI: InChI=1S/C15H11N5O2S2/c21-14(10-5-6-17-19-10)16-8-9-3-4-12(24-9)15-18-13(20-22-15)11-2-1-7-23-11/h1-7H,8H2,(H,16,21)(H,17,19)

InChI Key: JLUFBWJPNGZAFZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H13 N5 O2 S2

Molecular weight: 371.437

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H13N5O2S2/c1-21-11(6-7-18-21)15(22)17-9-10-4-5-13(25-10)16-19-14(20-23-16)12-3-2-8-24-12/h2-8H,9H2,1H3,(H,17,22)
InChIKey	InChI	1.06	SIGJKWVCBZYUFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nccc1C(=O)NCc2sc(cc2)c3onc(n3)c4sccc4
SMILES	CACTVS	3.385	Cn1nccc1C(=O)NCc2sc(cc2)c3onc(n3)c4sccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(ccn1)C(=O)NCc2ccc(s2)c3nc(no3)c4cccs4
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(ccn1)C(=O)NCc2ccc(s2)c3nc(no3)c4cccs4

Chemical Database Mapping

Database	Reference ID
PubChem	53156137
ZINC	ZINC000065196012