2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone

C17H22N4O4S — CID 90592138

IUPAC2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)c1
InChIInChI=1S/C17H22N4O4S/c1-13-4-3-5-14(10-13)25-11-16(22)21-8-6-15(7-9-21)26(23,24)17-19-18-12-20(17)2/h3-5,10,12,15H,6-9,11H2,1-2H3
InChIKeyFNLJHAZEQOCKKR-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.97
Rot. Bonds5

About 2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone (PubChem CID 90592138) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
PubChem CID90592138
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)c1
InChIInChI=1S/C17H22N4O4S/c1-13-4-3-5-14(10-13)25-11-16(22)21-8-6-15(7-9-21)26(23,24)17-19-18-12-20(17)2/h3-5,10,12,15H,6-9,11H2,1-2H3
InChIKeyFNLJHAZEQOCKKR-UHFFFAOYSA-N
XLogP0.97
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848
N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 49348967
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 51327383
1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;hydrochloride
CID 71779972
2-(3-methylphenoxy)-1-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]ethanone
CID 46990972
2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202727
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 119663615

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone (CID 90592138) is 2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone?
The InChIKey is FNLJHAZEQOCKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-13-4-3-5-14(10-13)25-11-16(22)21-8-6-15(7-9-21)26(23,24)17-19-18-12-20(17)2/h3-5,10,12,15H,6-9,11H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone has a molecular weight of 378.45 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90592138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).