ISDA: 7GAD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: K8L

IUPAC Name: N-[(1,3-thiazol-5-yl)methyl]acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cscn1

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

InChI Key: FZWLAAWBMGSTSO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H8 N2 O S

Molecular weight: 156.206

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(1,3-thiazol-5-yl)methyl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-(1,3-thiazol-5-ylmethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)NCc1cncs1
InChI	InChI	1.06	InChI=1S/C6H8N2OS/c1-5(9)8-3-6-2-7-4-10-6/h2,4H,3H2,1H3,(H,8,9)
InChIKey	InChI	1.06	RJXVMUHIPJEEJM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)NCc1scnc1
SMILES	CACTVS	3.385	CC(=O)NCc1scnc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)NCc1cncs1
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCc1cncs1

Chemical Database Mapping

Database	Reference ID
PubChem	59473071
SureChEMBL	13167386