(3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol

C21H23ClN4OS — CID 46902585

IUPAC(3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
SMILESO[C@H]1CN(Cc2cccs2)[C@@H](c2ccc(Cl)cc2)C[C@@H]1n1cc(C2CC2)nn1
InChIInChI=1S/C21H23ClN4OS/c22-16-7-5-15(6-8-16)19-10-20(26-12-18(23-24-26)14-3-4-14)21(27)13-25(19)11-17-2-1-9-28-17/h1-2,5-9,12,14,19-21,27H,3-4,10-11,13H2/t19-,20+,21+/m1/s1
InChIKeyPOGGJSCXAAFIMY-HKBOAZHASA-N
MW414.96 g/mol
LogP4.42
Rot. Bonds5

About (3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol

(3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol (PubChem CID 46902585) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is (3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
PubChem CID46902585
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name(3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
SMILESO[C@H]1CN(Cc2cccs2)[C@@H](c2ccc(Cl)cc2)C[C@@H]1n1cc(C2CC2)nn1
InChIInChI=1S/C21H23ClN4OS/c22-16-7-5-15(6-8-16)19-10-20(26-12-18(23-24-26)14-3-4-14)21(27)13-25(19)11-17-2-1-9-28-17/h1-2,5-9,12,14,19-21,27H,3-4,10-11,13H2/t19-,20+,21+/m1/s1
InChIKeyPOGGJSCXAAFIMY-HKBOAZHASA-N
XLogP4.42
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902577
[(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903195
(3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902510
(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-4-ol
CID 46902613
[(2R,4R,5R)-2-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903065
(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-phenyl-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902500
(3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902518
(3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol
CID 46902521
(3R,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol
CID 46902524
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-phenyl-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902568
(3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol
CID 46902588
(3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol
CID 46902591

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The IUPAC name of (3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol (CID 46902585) is (3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The canonical SMILES for (3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol is O[C@H]1CN(Cc2cccs2)[C@@H](c2ccc(Cl)cc2)C[C@@H]1n1cc(C2CC2)nn1.
What is the InChIKey of (3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The InChIKey is POGGJSCXAAFIMY-HKBOAZHASA-N. The full InChI is InChI=1S/C21H23ClN4OS/c22-16-7-5-15(6-8-16)19-10-20(26-12-18(23-24-26)14-3-4-14)21(27)13-25(19)11-17-2-1-9-28-17/h1-2,5-9,12,14,19-21,27H,3-4,10-11,13H2/t19-,20+,21+/m1/s1.
What are the key properties of (3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
(3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol has a molecular weight of 414.96 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 46902585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).