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
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