5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

C22H30N4O5S — CID 121115865

IUPAC5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)CCS(=O)(=O)c3ccccc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C22H30N4O5S/c1-31-14-13-25-22(28)26(18-9-10-18)21(23-25)17-6-5-12-24(16-17)20(27)11-15-32(29,30)19-7-3-2-4-8-19/h2-4,7-8,17-18H,5-6,9-16H2,1H3
InChIKeyLLQZJXONDDZANY-UHFFFAOYSA-N
MW462.57 g/mol
LogP1.60
Rot. Bonds9

About 5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121115865) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is 5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121115865
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)CCS(=O)(=O)c3ccccc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C22H30N4O5S/c1-31-14-13-25-22(28)26(18-9-10-18)21(23-25)17-6-5-12-24(16-17)20(27)11-15-32(29,30)19-7-3-2-4-8-19/h2-4,7-8,17-18H,5-6,9-16H2,1H3
InChIKeyLLQZJXONDDZANY-UHFFFAOYSA-N
XLogP1.60
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-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

1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121115659
5-[1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115843
4-cyclopropyl-2-(2-methoxyethyl)-5-(1-pentanoylpiperidin-3-yl)-1,2,4-triazol-3-one
CID 121115702
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115689
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115800
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115652
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 121117720
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 121115919
4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115706
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115814
N-(4-chlorophenyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115913
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117736

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121115865) is 5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(C(=O)CCS(=O)(=O)c3ccccc3)C2)n(C2CC2)c1=O.
What is the InChIKey of 5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is LLQZJXONDDZANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-31-14-13-25-22(28)26(18-9-10-18)21(23-25)17-6-5-12-24(16-17)20(27)11-15-32(29,30)19-7-3-2-4-8-19/h2-4,7-8,17-18H,5-6,9-16H2,1H3.
What are the key properties of 5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 462.57 g/mol, XLogP of 1.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121115865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).