ISDA: 14UW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DN9

IUPAC Name: 3,3-difluoro-N-(3-methyl-1,2-thiazol-5-yl)cyclobutane-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccns1)C1CCC1

InChI: InChI=1S/C8H10N2OS/c11-8(6-2-1-3-6)10-7-4-5-9-12-7/h4-6H,1-3H2,(H,10,11)

InChI Key: KUIBGISHLNWYKQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 F2 N2 O S

Molecular weight: 232.250

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3,3-difluoro-N-(3-methyl-1,2-thiazol-5-yl)cyclobutane-1-carboxamide
OpenEye OEToolkits	3.1.0.0	3,3-bis(fluoranyl)-~{N}-(3-methyl-1,2-thiazol-5-yl)cyclobutane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1cc(C)ns1)C1CC(F)(F)C1
InChI	InChI	1.06	InChI=1S/C9H10F2N2OS/c1-5-2-7(15-13-5)12-8(14)6-3-9(10,11)4-6/h2,6H,3-4H2,1H3,(H,12,14)
InChIKey	InChI	1.06	XDSLMOJNYVPXFO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(NC(=O)C2CC(F)(F)C2)sn1
SMILES	CACTVS	3.385	Cc1cc(NC(=O)C2CC(F)(F)C2)sn1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(sn1)NC(=O)C2CC(C2)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(sn1)NC(=O)C2CC(C2)(F)F