1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone

C14H24N4O3S — CID 95762005

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone
SMILESCCn1c(C)nnc1S(=O)(=O)CC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C14H24N4O3S/c1-5-17-12(4)15-16-14(17)22(20,21)9-13(19)18-10(2)7-6-8-11(18)3/h10-11H,5-9H2,1-4H3/t10-,11+
InChIKeyKJNSXUIAJDFLBQ-PHIMTYICSA-N
MW328.44 g/mol
LogP1.17
Rot. Bonds4

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone (PubChem CID 95762005) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone
PubChem CID95762005
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone
SMILESCCn1c(C)nnc1S(=O)(=O)CC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C14H24N4O3S/c1-5-17-12(4)15-16-14(17)22(20,21)9-13(19)18-10(2)7-6-8-11(18)3/h10-11H,5-9H2,1-4H3/t10-,11+
InChIKeyKJNSXUIAJDFLBQ-PHIMTYICSA-N
XLogP1.17
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfonyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 52666775
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 103715004
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2586533
6-[[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxamide
CID 97345846
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]ethanone
CID 94025472
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907929
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21373696
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1071729
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 74674049
N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 26368866
ethyl 4-(2,6-dimethylpiperidin-1-yl)-4-oxobutanoate
CID 63282257
ethyl 4-(2,6-dimethylpiperidine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954078

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone (CID 95762005) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone is CCn1c(C)nnc1S(=O)(=O)CC(=O)N1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone?
The InChIKey is KJNSXUIAJDFLBQ-PHIMTYICSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-5-17-12(4)15-16-14(17)22(20,21)9-13(19)18-10(2)7-6-8-11(18)3/h10-11H,5-9H2,1-4H3/t10-,11+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone has a molecular weight of 328.44 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone is sourced from PubChem (CID 95762005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).