1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol

C18H23ClF2N4O3S — CID 164726170

IUPAC1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)Cn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCC(F)(F)c2cc(Cl)sc23)nn1
InChIInChI=1S/C18H23ClF2N4O3S/c1-10-4-17(16-12(3-15(19)29-16)18(20,21)9-28-17)5-13(22-10)14-7-25(24-23-14)6-11(26)8-27-2/h3,7,10-11,13,22,26H,4-6,8-9H2,1-2H3/t10-,11?,13-,17-/m0/s1
InChIKeyVNNDTJIHKJQNRW-XBVQHMAPSA-N
MW448.92 g/mol
LogP2.83
Rot. Bonds5

About 1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol

1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol (PubChem CID 164726170) has the molecular formula C18H23ClF2N4O3S and a molecular weight of 448.92 g/mol. Its IUPAC name is 1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol
PubChem CID164726170
Molecular FormulaC18H23ClF2N4O3S
Molecular Weight448.92 g/mol
Exact Mass448.11
IUPAC Name1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)Cn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCC(F)(F)c2cc(Cl)sc23)nn1
InChIInChI=1S/C18H23ClF2N4O3S/c1-10-4-17(16-12(3-15(19)29-16)18(20,21)9-28-17)5-13(22-10)14-7-25(24-23-14)6-11(26)8-27-2/h3,7,10-11,13,22,26H,4-6,8-9H2,1-2H3/t10-,11?,13-,17-/m0/s1
InChIKeyVNNDTJIHKJQNRW-XBVQHMAPSA-N
XLogP2.83
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.92
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol with MolForge

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Related Compounds

(2R)-4-[4-[(2'S,6'S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-2-methylbutan-1-ol
CID 164726090
(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(oxan-4-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 164725620
1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol
CID 164726094
(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[2-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 164726084
(2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725952
(2'S,4S,6'S,7S)-2-chloro-2'-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725782
[4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne
CID 164970337
2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 175725299
(2'S,4S,6'S,7S)-2-chloro-2'-[1-[[4-(hydroxymethyl)oxan-4-yl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725636
(2'S,4S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 164725841
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268598
(2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol
CID 168826612

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol?
The IUPAC name of 1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol (CID 164726170) is 1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol is COCC(O)Cn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCC(F)(F)c2cc(Cl)sc23)nn1.
What is the InChIKey of 1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol?
The InChIKey is VNNDTJIHKJQNRW-XBVQHMAPSA-N. The full InChI is InChI=1S/C18H23ClF2N4O3S/c1-10-4-17(16-12(3-15(19)29-16)18(20,21)9-28-17)5-13(22-10)14-7-25(24-23-14)6-11(26)8-27-2/h3,7,10-11,13,22,26H,4-6,8-9H2,1-2H3/t10-,11?,13-,17-/m0/s1.
What are the key properties of 1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol?
1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol has a molecular weight of 448.92 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 164726170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).