ISDA: 9Y3S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CR7

IUPAC Name: 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sc(N3CCNCC3)nc2c1

InChI: InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2

InChI Key: LLQMZXMBCQNMJV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H19 F2 N3 O S

Molecular weight: 339.403

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
OpenEye OEToolkits	3.1.0.0	1-[4-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]-2,2-dimethyl-propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)C(=O)N1CCN(CC1)c1nc2c(F)cc(F)cc2s1
InChI	InChI	1.06	InChI=1S/C16H19F2N3OS/c1-16(2,3)14(22)20-4-6-21(7-5-20)15-19-13-11(18)8-10(17)9-12(13)23-15/h8-9H,4-7H2,1-3H3
InChIKey	InChI	1.06	CSQWTUVAQDPTQE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)C(=O)N1CCN(CC1)c2sc3cc(F)cc(F)c3n2
SMILES	CACTVS	3.385	CC(C)(C)C(=O)N1CCN(CC1)c2sc3cc(F)cc(F)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)C(=O)N1CCN(CC1)c2nc3c(cc(cc3s2)F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)C(=O)N1CCN(CC1)c2nc3c(cc(cc3s2)F)F