(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol

C16H24N4O2S — CID 95610445

IUPAC(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
SMILESO[C@@H](COCc1cccs1)CN1CCCC[C@@H]1Cn1cncn1
InChIInChI=1S/C16H24N4O2S/c21-15(10-22-11-16-5-3-7-23-16)9-19-6-2-1-4-14(19)8-20-13-17-12-18-20/h3,5,7,12-15,21H,1-2,4,6,8-11H2/t14-,15-/m1/s1
InChIKeyDTIRHOGQVQEZNC-HUUCEWRRSA-N
MW336.46 g/mol
LogP1.77
Rot. Bonds8

About (2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol

(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol (PubChem CID 95610445) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is (2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
PubChem CID95610445
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
SMILESO[C@@H](COCc1cccs1)CN1CCCC[C@@H]1Cn1cncn1
InChIInChI=1S/C16H24N4O2S/c21-15(10-22-11-16-5-3-7-23-16)9-19-6-2-1-4-14(19)8-20-13-17-12-18-20/h3,5,7,12-15,21H,1-2,4,6,8-11H2/t14-,15-/m1/s1
InChIKeyDTIRHOGQVQEZNC-HUUCEWRRSA-N
XLogP1.77
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426034
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426024
(2R)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95323465
(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 100842296
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 100843702
(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426047
(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95307671
(2S)-1-morpholin-4-yl-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129461226
(2S)-1-(furan-2-ylmethoxy)-3-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95343819
(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2381133
(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95337140
(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 100842036

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol (CID 95610445) is (2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol is O[C@@H](COCc1cccs1)CN1CCCC[C@@H]1Cn1cncn1.
What is the InChIKey of (2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
The InChIKey is DTIRHOGQVQEZNC-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H24N4O2S/c21-15(10-22-11-16-5-3-7-23-16)9-19-6-2-1-4-14(19)8-20-13-17-12-18-20/h3,5,7,12-15,21H,1-2,4,6,8-11H2/t14-,15-/m1/s1.
What are the key properties of (2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol has a molecular weight of 336.46 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 95610445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).