2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one

C22H28N4O3 — CID 95217436

IUPAC2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(CC2CCN(C(=O)C[C@H]3CCCC3=O)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H28N4O3/c1-24-22(29)26(18-7-3-2-4-8-18)20(23-24)14-16-10-12-25(13-11-16)21(28)15-17-6-5-9-19(17)27/h2-4,7-8,16-17H,5-6,9-15H2,1H3/t17-/m1/s1
InChIKeyIXTNFNHKCOIUNI-QGZVFWFLSA-N
MW396.49 g/mol
LogP2.11
Rot. Bonds5

About 2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one

2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one (PubChem CID 95217436) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one
PubChem CID95217436
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(CC2CCN(C(=O)C[C@H]3CCCC3=O)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H28N4O3/c1-24-22(29)26(18-7-3-2-4-8-18)20(23-24)14-16-10-12-25(13-11-16)21(28)15-17-6-5-9-19(17)27/h2-4,7-8,16-17H,5-6,9-15H2,1H3/t17-/m1/s1
InChIKeyIXTNFNHKCOIUNI-QGZVFWFLSA-N
XLogP2.11
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[1-(2-imidazol-1-ylacetyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56710639
6-[4-[(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56714638
5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95201589
5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540873
2-methyl-5-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one
CID 56711505
2-methyl-5-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one
CID 56719785
2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540453
2-[1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178470
5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95218521
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
2-[4-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90541023
2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]cyclohexan-1-one
CID 143381826

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one (CID 95217436) is 2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one is Cn1nc(CC2CCN(C(=O)C[C@H]3CCCC3=O)CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is IXTNFNHKCOIUNI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-24-22(29)26(18-7-3-2-4-8-18)20(23-24)14-16-10-12-25(13-11-16)21(28)15-17-6-5-9-19(17)27/h2-4,7-8,16-17H,5-6,9-15H2,1H3/t17-/m1/s1.
What are the key properties of 2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one?
2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 396.49 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95217436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).