[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone

C22H24N4O2S — CID 46903056

IUPAC[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc([C@H]2C[C@@H](n3cc(C4CC4)nn3)[C@H](O)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C22H24N4O2S/c1-14-4-6-16(7-5-14)18-11-19(26-12-17(23-24-26)15-8-9-15)20(27)13-25(18)22(28)21-3-2-10-29-21/h2-7,10,12,15,18-20,27H,8-9,11,13H2,1H3/t18-,19-,20-/m1/s1
InChIKeyOKTLUHLPRNUIIK-VAMGGRTRSA-N
MW408.53 g/mol
LogP3.71
Rot. Bonds4

About [(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone

[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 46903056) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is [(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID46903056
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc([C@H]2C[C@@H](n3cc(C4CC4)nn3)[C@H](O)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C22H24N4O2S/c1-14-4-6-16(7-5-14)18-11-19(26-12-17(23-24-26)15-8-9-15)20(27)13-25(18)22(28)21-3-2-10-29-21/h2-7,10,12,15,18-20,27H,8-9,11,13H2,1H3/t18-,19-,20-/m1/s1
InChIKeyOKTLUHLPRNUIIK-VAMGGRTRSA-N
XLogP3.71
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902541
[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46902542
(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902577
[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903156
[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903185
[(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903194
[(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,4S,5S)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46902551
[1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903045
[1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903054
[(2R,4R,5R)-2-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903065

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone (CID 46903056) is [(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone is Cc1ccc([C@H]2C[C@@H](n3cc(C4CC4)nn3)[C@H](O)CN2C(=O)c2cccs2)cc1.
What is the InChIKey of [(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is OKTLUHLPRNUIIK-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-4-6-16(7-5-14)18-11-19(26-12-17(23-24-26)15-8-9-15)20(27)13-25(18)22(28)21-3-2-10-29-21/h2-7,10,12,15,18-20,27H,8-9,11,13H2,1H3/t18-,19-,20-/m1/s1.
What are the key properties of [(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 408.53 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 46903056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).