ISDA: 12LA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DI5

IUPAC Name: 1-[4-(1-{6-[4-(4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl}azetidin-3-yl)piperazin-1-yl]propan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCC(c3cncs3)CC2)cc(N2CC(N3CCNCC3)C2)n1

InChI: InChI=1S/C19H27N7S/c1-5-25(6-2-15(1)17-10-21-14-27-17)18-9-19(23-13-22-18)26-11-16(12-26)24-7-3-20-4-8-24/h9-10,13-16,20H,1-8,11-12H2

InChI Key: BHVMIZKFTMCOOH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H32 F3 N7 O S

Molecular weight: 523.617

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[4-(1-{6-[4-(4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl}azetidin-3-yl)piperazin-1-yl]propan-1-one
OpenEye OEToolkits	3.1.0.0	1-[4-[1-[6-[4-(4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ncsc1C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC(C1)N1CCN(CC1)C(=O)CC
InChI	InChI	1.06	InChI=1S/C24H32F3N7OS/c1-3-21(35)33-10-8-31(9-11-33)18-13-34(14-18)20-12-19(29-23(30-20)24(25,26)27)32-6-4-17(5-7-32)22-16(2)28-15-36-22/h12,15,17-18H,3-11,13-14H2,1-2H3
InChIKey	InChI	1.06	UPXYEMSYTVVJEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)[C@H]2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CC[C@H](CC4)c5scnc5C
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)[CH]2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CC[CH](CC4)c5scnc5C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(ncs5)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(ncs5)C