2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one

C24H28N4O2S — CID 71793134

IUPAC2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)C3(c4cccs4)CCCC3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H28N4O2S/c1-26-23(30)28(19-8-3-2-4-9-19)21(25-26)18-11-15-27(16-12-18)22(29)24(13-5-6-14-24)20-10-7-17-31-20/h2-4,7-10,17-18H,5-6,11-16H2,1H3
InChIKeySZJJWGGTNFJLMU-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.85
Rot. Bonds4

About 2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one

2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 71793134) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID71793134
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)C3(c4cccs4)CCCC3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H28N4O2S/c1-26-23(30)28(19-8-3-2-4-9-19)21(25-26)18-11-15-27(16-12-18)22(29)24(13-5-6-14-24)20-10-7-17-31-20/h2-4,7-10,17-18H,5-6,11-16H2,1H3
InChIKeySZJJWGGTNFJLMU-UHFFFAOYSA-N
XLogP3.85
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 71793134) is 2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)C3(c4cccs4)CCCC3)CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is SZJJWGGTNFJLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-26-23(30)28(19-8-3-2-4-9-19)21(25-26)18-11-15-27(16-12-18)22(29)24(13-5-6-14-24)20-10-7-17-31-20/h2-4,7-10,17-18H,5-6,11-16H2,1H3.
What are the key properties of 2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 436.58 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-5-[1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71793134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).