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

C22H26N4OS — CID 46902577

IUPAC(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
SMILESCc1ccc([C@H]2C[C@H](n3cc(C4CC4)nn3)[C@@H](O)CN2Cc2cccs2)cc1
InChIInChI=1S/C22H26N4OS/c1-15-4-6-17(7-5-15)20-11-21(26-13-19(23-24-26)16-8-9-16)22(27)14-25(20)12-18-3-2-10-28-18/h2-7,10,13,16,20-22,27H,8-9,11-12,14H2,1H3/t20-,21+,22+/m1/s1
InChIKeyXRHLWNKYCHYPJE-FSSWDIPSSA-N
MW394.54 g/mol
LogP4.07
Rot. Bonds5

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

(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol (PubChem CID 46902577) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
PubChem CID46902577
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
SMILESCc1ccc([C@H]2C[C@H](n3cc(C4CC4)nn3)[C@@H](O)CN2Cc2cccs2)cc1
InChIInChI=1S/C22H26N4OS/c1-15-4-6-17(7-5-15)20-11-21(26-13-19(23-24-26)16-8-9-16)22(27)14-25(20)12-18-3-2-10-28-18/h2-7,10,13,16,20-22,27H,8-9,11-12,14H2,1H3/t20-,21+,22+/m1/s1
InChIKeyXRHLWNKYCHYPJE-FSSWDIPSSA-N
XLogP4.07
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The IUPAC name of (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol (CID 46902577) is (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The canonical SMILES for (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol is Cc1ccc([C@H]2C[C@H](n3cc(C4CC4)nn3)[C@@H](O)CN2Cc2cccs2)cc1.
What is the InChIKey of (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The InChIKey is XRHLWNKYCHYPJE-FSSWDIPSSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-15-4-6-17(7-5-15)20-11-21(26-13-19(23-24-26)16-8-9-16)22(27)14-25(20)12-18-3-2-10-28-18/h2-7,10,13,16,20-22,27H,8-9,11-12,14H2,1H3/t20-,21+,22+/m1/s1.
What are the key properties of (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol has a molecular weight of 394.54 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 46902577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).