1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

C16H18ClF3N4O2S — CID 169137559

IUPAC1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESCN1C=C([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCCc2cc(Cl)sc23)NN1
InChIInChI=1S/C16H18ClF3N4O2S/c1-23-8-10(21-22-23)11-7-15(3-4-24(11)14(25)16(18,19)20)13-9(2-5-26-15)6-12(17)27-13/h6,8,11,21-22H,2-5,7H2,1H3/t11-,15-/m0/s1
InChIKeyMKSNMGLAPKJIAR-NHYWBVRUSA-N
MW422.86 g/mol
LogP2.52
Rot. Bonds1

About 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 169137559) has the molecular formula C16H18ClF3N4O2S and a molecular weight of 422.86 g/mol. Its IUPAC name is 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID169137559
Molecular FormulaC16H18ClF3N4O2S
Molecular Weight422.86 g/mol
Exact Mass422.08
IUPAC Name1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESCN1C=C([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCCc2cc(Cl)sc23)NN1
InChIInChI=1S/C16H18ClF3N4O2S/c1-23-8-10(21-22-23)11-7-15(3-4-24(11)14(25)16(18,19)20)13-9(2-5-26-15)6-12(17)27-13/h6,8,11,21-22H,2-5,7H2,1H3/t11-,15-/m0/s1
InChIKeyMKSNMGLAPKJIAR-NHYWBVRUSA-N
XLogP2.52
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(2-Chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone
CID 164725568
1-[(2'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 164725768
2-Chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726168
(Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
CID 167489684
2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
CID 167489691
2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
CID 167489692
(2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
CID 169137546
1-[2-Bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169137681
(2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
CID 169137699
(2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169137715
(Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine
CID 169138858
1-[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169140386

Frequently Asked Questions

What is the IUPAC name of 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 169137559) is 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is CN1C=C([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCCc2cc(Cl)sc23)NN1.
What is the InChIKey of 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is MKSNMGLAPKJIAR-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H18ClF3N4O2S/c1-23-8-10(21-22-23)11-7-15(3-4-24(11)14(25)16(18,19)20)13-9(2-5-26-15)6-12(17)27-13/h6,8,11,21-22H,2-5,7H2,1H3/t11-,15-/m0/s1.
What are the key properties of 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 422.86 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 169137559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).