1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

C17H18ClF3N4O2S — CID 163816323

IUPAC1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1sc(Cl)cc12
InChIInChI=1S/C17H18ClF3N4O2S/c1-9-6-16(10-5-14(18)28-13(10)3-4-27-16)7-12(11-8-24(2)23-22-11)25(9)15(26)17(19,20)21/h5,8-9,12H,3-4,6-7H2,1-2H3/t9-,12-,16?/m0/s1
InChIKeyNRQAOWNHBNALJA-SSIRTSJXSA-N
MW434.87 g/mol
LogP3.61
Rot. Bonds1

About 1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 163816323) has the molecular formula C17H18ClF3N4O2S and a molecular weight of 434.87 g/mol. Its IUPAC name is 1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID163816323
Molecular FormulaC17H18ClF3N4O2S
Molecular Weight434.87 g/mol
Exact Mass434.08
IUPAC Name1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1sc(Cl)cc12
InChIInChI=1S/C17H18ClF3N4O2S/c1-9-6-16(10-5-14(18)28-13(10)3-4-27-16)7-12(11-8-24(2)23-22-11)25(9)15(26)17(19,20)21/h5,8-9,12H,3-4,6-7H2,1-2H3/t9-,12-,16?/m0/s1
InChIKeyNRQAOWNHBNALJA-SSIRTSJXSA-N
XLogP3.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 163816323) is 1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is C[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1sc(Cl)cc12.
What is the InChIKey of 1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is NRQAOWNHBNALJA-SSIRTSJXSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2S/c1-9-6-16(10-5-14(18)28-13(10)3-4-27-16)7-12(11-8-24(2)23-22-11)25(9)15(26)17(19,20)21/h5,8-9,12H,3-4,6-7H2,1-2H3/t9-,12-,16?/m0/s1.
What are the key properties of 1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 434.87 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 163816323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).