ISDA: 7GAH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LRF

IUPAC Name: N~2~-(4-cyano-3-methyl-1,2-thiazol-5-yl)-N~2~-methylglycinamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnsc1

InChI: InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H

InChI Key: ZLTPDFXIESTBQG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H10 N4 O S

Molecular weight: 210.256

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~2~-(4-cyano-3-methyl-1,2-thiazol-5-yl)-N~2~-methylglycinamide
OpenEye OEToolkits	2.0.7	2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)-methyl-amino]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(snc1C)N(C)CC(N)=O
InChI	InChI	1.03	InChI=1S/C8H10N4OS/c1-5-6(3-9)8(14-11-5)12(2)4-7(10)13/h4H2,1-2H3,(H2,10,13)
InChIKey	InChI	1.03	BCFQGXBWVPWHCV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CC(N)=O)c1snc(C)c1C#N
SMILES	CACTVS	3.385	CN(CC(N)=O)c1snc(C)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(sn1)N(C)CC(=O)N)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(sn1)N(C)CC(=O)N)C#N

Chemical Database Mapping

Database	Reference ID
PubChem	121557884