ISDA: 5UZJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8UV

IUPAC Name: N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)Nc1nc(-c2ccncc2)cs1

InChI: InChI=1S/C16H13N3OS/c20-15(10-12-4-2-1-3-5-12)19-16-18-14(11-21-16)13-6-8-17-9-7-13/h1-9,11H,10H2,(H,18,19,20)

InChI Key: VGDPWNMLZDLIAA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H16 N4 O2 S

Molecular weight: 340.400

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
OpenEye OEToolkits	2.0.6	~{N}-[4-(2-azanylpyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc3cccc(CC(Nc1nc(cs1)c2ccnc(c2)N)=O)c3
InChI	InChI	1.03	InChI=1S/C17H16N4O2S/c1-23-13-4-2-3-11(7-13)8-16(22)21-17-20-14(10-24-17)12-5-6-19-15(18)9-12/h2-7,9-10H,8H2,1H3,(H2,18,19)(H,20,21,22)
InChIKey	InChI	1.03	HIGGJLMBFDDVKA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(CC(=O)Nc2scc(n2)c3ccnc(N)c3)c1
SMILES	CACTVS	3.385	COc1cccc(CC(=O)Nc2scc(n2)c3ccnc(N)c3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccnc(c3)N
SMILES	OpenEye OEToolkits	2.0.6	COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccnc(c3)N

Chemical Database Mapping