1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C14H20N6OS — CID 70788555

IUPAC1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCC(c2nccn2C)CC1
InChIInChI=1S/C14H20N6OS/c1-18-8-5-15-13(18)11-3-6-20(7-4-11)12(21)9-22-14-17-16-10-19(14)2/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyZIWMXXYJFDOYSU-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.05
Rot. Bonds4

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

1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 70788555) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID70788555
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCC(c2nccn2C)CC1
InChIInChI=1S/C14H20N6OS/c1-18-8-5-15-13(18)11-3-6-20(7-4-11)12(21)9-22-14-17-16-10-19(14)2/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyZIWMXXYJFDOYSU-UHFFFAOYSA-N
XLogP1.05
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 70788555) is 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)N1CCC(c2nccn2C)CC1.
What is the InChIKey of 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ZIWMXXYJFDOYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-18-8-5-15-13(18)11-3-6-20(7-4-11)12(21)9-22-14-17-16-10-19(14)2/h5,8,10-11H,3-4,6-7,9H2,1-2H3.
What are the key properties of 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 320.42 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 70788555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).