Structural Complex
Chemical ID: A1DI3
IUPAC Name: 1-[4-(1-{6-[4-(1,3-thiazol-2-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(c3nccs3)CC2)cc(N2CC(N3CCNCC3)C2)n1
InChI: InChI=1S/C19H27N7S/c1-6-25(7-2-15(1)19-21-5-10-27-19)17-11-18(23-14-22-17)26-12-16(13-26)24-8-3-20-4-9-24/h5,10-11,14-16,20H,1-4,6-9,12-13H2
InChI Key: QZAAWLSOXAMVMR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H30 F3 N7 O S
Molecular weight: 509.591
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 6
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-[4-(1-{6-[4-(1,3-thiazol-2-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-(1,3-thiazol-2-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 CCC(=O)N1CCN(CC1)C1CN(C1)c1cc(nc(n1)C(F)(F)F)N1CCC(CC1)c1nccs1
InChI InChI 1.06 InChI=1S/C23H30F3N7OS/c1-2-20(34)32-10-8-30(9-11-32)17-14-33(15-17)19-13-18(28-22(29-19)23(24,25)26)31-6-3-16(4-7-31)21-27-5-12-35-21/h5,12-13,16-17H,2-4,6-11,14-15H2,1H3
InChIKey InChI 1.06 HKZGSCKVAXLGEZ-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)c5sccn5
SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)[CH]2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CC[CH](CC4)c5sccn5
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5nccs5
SMILES OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5nccs5
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