N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

C17H23N5O4S — CID 146136262

IUPACN-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CCNC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1
InChIInChI=1S/C17H23N5O4S/c1-27(25,26)15-4-2-13(3-5-15)6-9-18-16(23)21-10-7-14(8-11-21)22-12-19-20-17(22)24/h2-5,12,14H,6-11H2,1H3,(H,18,23)(H,20,24)
InChIKeyMIANENMFLNGVLV-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.56
Rot. Bonds5

About N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide (PubChem CID 146136262) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
PubChem CID146136262
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC NameN-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CCNC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1
InChIInChI=1S/C17H23N5O4S/c1-27(25,26)15-4-2-13(3-5-15)6-9-18-16(23)21-10-7-14(8-11-21)22-12-19-20-17(22)24/h2-5,12,14H,6-11H2,1H3,(H,18,23)(H,20,24)
InChIKeyMIANENMFLNGVLV-UHFFFAOYSA-N
XLogP0.56
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide
CID 115584071
N-[2-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 110790600
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108902217
ethyl 4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108989656
4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 50980953
N-[2-(4-methylphenyl)ethyl]-4-[(2-oxoimidazolidin-1-yl)methyl]piperidine-1-carboxamide
CID 138053127
3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124891232
(3aS,8aS)-2-ethyl-N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125246480
4-ethyl-N-[2-(4-methylsulfonylphenyl)ethyl]cyclohexane-1-carboxamide
CID 100642135
3-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 163339671
N-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 82086575
4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56722850

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide?
The IUPAC name of N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide (CID 146136262) is N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide is CS(=O)(=O)c1ccc(CCNC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1.
What is the InChIKey of N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide?
The InChIKey is MIANENMFLNGVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-27(25,26)15-4-2-13(3-5-15)6-9-18-16(23)21-10-7-14(8-11-21)22-12-19-20-17(22)24/h2-5,12,14H,6-11H2,1H3,(H,18,23)(H,20,24).
What are the key properties of N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide?
N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonylphenyl)ethyl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 146136262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).