ISDA: 7GAI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: K9N

IUPAC Name: N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutanecarboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1nccs1)C1CCC1

InChI: InChI=1S/C9H12N2OS/c12-9(7-2-1-3-7)11-6-8-10-4-5-13-8/h4-5,7H,1-3,6H2,(H,11,12)

InChI Key: CNOMZHGAPZTBNA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H14 N2 O S

Molecular weight: 210.296

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutanecarboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutanecarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1nc(C)cs1)C1CCC1
InChI	InChI	1.06	InChI=1S/C10H14N2OS/c1-7-6-14-9(12-7)5-11-10(13)8-3-2-4-8/h6,8H,2-5H2,1H3,(H,11,13)
InChIKey	InChI	1.06	YMWFZAPJPMKMSQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1csc(CNC(=O)C2CCC2)n1
SMILES	CACTVS	3.385	Cc1csc(CNC(=O)C2CCC2)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1csc(n1)CNC(=O)C2CCC2
SMILES	OpenEye OEToolkits	2.0.7	Cc1csc(n1)CNC(=O)C2CCC2

Chemical Database Mapping

Database	Reference ID
PubChem	45801398