1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C15H26N4OS — CID 3212543

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1nnc(SCC(=O)N2C(C)CCCC2C)n1C
InChIInChI=1S/C15H26N4OS/c1-10(2)14-16-17-15(18(14)5)21-9-13(20)19-11(3)7-6-8-12(19)4/h10-12H,6-9H2,1-5H3
InChIKeyLZERQLFPCXFPJE-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.82
Rot. Bonds4

About 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3212543) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID3212543
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1nnc(SCC(=O)N2C(C)CCCC2C)n1C
InChIInChI=1S/C15H26N4OS/c1-10(2)14-16-17-15(18(14)5)21-9-13(20)19-11(3)7-6-8-12(19)4/h10-12H,6-9H2,1-5H3
InChIKeyLZERQLFPCXFPJE-UHFFFAOYSA-N
XLogP2.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3212543) is 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)c1nnc(SCC(=O)N2C(C)CCCC2C)n1C.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LZERQLFPCXFPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-10(2)14-16-17-15(18(14)5)21-9-13(20)19-11(3)7-6-8-12(19)4/h10-12H,6-9H2,1-5H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 310.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3212543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).