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

C22H24N4O2S — CID 75248165

IUPAC[5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(C2CC(O)C(n3cc(C4CC4)nn3)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C22H24N4O2S/c1-14-4-6-16(7-5-14)18-11-20(27)19(26-12-17(23-24-26)15-8-9-15)13-25(18)22(28)21-3-2-10-29-21/h2-7,10,12,15,18-20,27H,8-9,11,13H2,1H3
InChIKeyLBEMSNVHEADUTJ-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.71
Rot. Bonds4

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

[5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 75248165) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is [5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID75248165
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name[5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(C2CC(O)C(n3cc(C4CC4)nn3)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C22H24N4O2S/c1-14-4-6-16(7-5-14)18-11-20(27)19(26-12-17(23-24-26)15-8-9-15)13-25(18)22(28)21-3-2-10-29-21/h2-7,10,12,15,18-20,27H,8-9,11,13H2,1H3
InChIKeyLBEMSNVHEADUTJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone (CID 75248165) is [5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone is Cc1ccc(C2CC(O)C(n3cc(C4CC4)nn3)CN2C(=O)c2cccs2)cc1.
What is the InChIKey of [5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is LBEMSNVHEADUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-4-6-16(7-5-14)18-11-20(27)19(26-12-17(23-24-26)15-8-9-15)13-25(18)22(28)21-3-2-10-29-21/h2-7,10,12,15,18-20,27H,8-9,11,13H2,1H3.
What are the key properties of [5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
[5-(4-cyclopropyltriazol-1-yl)-4-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 [5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 75248165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).