1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol

C18H25ClN4O2S — CID 164726094

IUPAC1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1cc(C2CC3(CC(C)N2)OCCc2cc(Cl)sc23)nn1
InChIInChI=1S/C18H25ClN4O2S/c1-3-13(24)9-23-10-15(21-22-23)14-8-18(7-11(2)20-14)17-12(4-5-25-18)6-16(19)26-17/h6,10-11,13-14,20,24H,3-5,7-9H2,1-2H3
InChIKeyQPZFUTXUFDJXIA-UHFFFAOYSA-N
MW396.94 g/mol
LogP3.05
Rot. Bonds4

About 1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol

1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol (PubChem CID 164726094) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol
PubChem CID164726094
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1cc(C2CC3(CC(C)N2)OCCc2cc(Cl)sc23)nn1
InChIInChI=1S/C18H25ClN4O2S/c1-3-13(24)9-23-10-15(21-22-23)14-8-18(7-11(2)20-14)17-12(4-5-25-18)6-16(19)26-17/h6,10-11,13-14,20,24H,3-5,7-9H2,1-2H3
InChIKeyQPZFUTXUFDJXIA-UHFFFAOYSA-N
XLogP3.05
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
(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'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 171572117
2-chloro-2'-methyl-6'-(6-methyl-2-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726128
(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-chloro-2'-methyl-6'-pyridazin-4-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726140
(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
(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
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine
CID 164726164
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]pyrimidin-2-amine
CID 164725799
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methylpyrazin-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726079
(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol?
The IUPAC name of 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) is 1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol.
What is the SMILES notation for 1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol?
The canonical SMILES for 1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol is CCC(O)Cn1cc(C2CC3(CC(C)N2)OCCc2cc(Cl)sc23)nn1.
What is the InChIKey of 1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol?
The InChIKey is QPZFUTXUFDJXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-3-13(24)9-23-10-15(21-22-23)14-8-18(7-11(2)20-14)17-12(4-5-25-18)6-16(19)26-17/h6,10-11,13-14,20,24H,3-5,7-9H2,1-2H3.
What are the key properties of 1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol?
1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol has a molecular weight of 396.94 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol is sourced from PubChem (CID 164726094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).