1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H26N4O2S — CID 40809104

IUPAC1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c([C@H]2CCCO2)n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H26N4O2S/c25-18(14-27-20-21-19(22-23-20)17-7-4-12-26-17)24-10-8-16(9-11-24)13-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,21,22,23)/t17-/m1/s1
InChIKeyGDYUMTLUSQXUSJ-QGZVFWFLSA-N
MW386.52 g/mol
LogP3.23
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 40809104) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID40809104
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c([C@H]2CCCO2)n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H26N4O2S/c25-18(14-27-20-21-19(22-23-20)17-7-4-12-26-17)24-10-8-16(9-11-24)13-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,21,22,23)/t17-/m1/s1
InChIKeyGDYUMTLUSQXUSJ-QGZVFWFLSA-N
XLogP3.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 30410214
1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17455132
1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4566190
1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18158334
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
N-[(4-fluorophenyl)methyl]-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42894228
N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40901136
1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706744
N-cycloheptyl-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408262
N-cycloheptyl-2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408259
N-[(2S)-butan-2-yl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408175
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 40809104) is 1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c([C@H]2CCCO2)n1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GDYUMTLUSQXUSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-18(14-27-20-21-19(22-23-20)17-7-4-12-26-17)24-10-8-16(9-11-24)13-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,21,22,23)/t17-/m1/s1.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 386.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 40809104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).