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

C16H28N4OS — CID 1451270

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCc1nnc(SCC(=O)N2[C@H](C)CCC[C@@H]2C)n1CC
InChIInChI=1S/C16H28N4OS/c1-5-8-14-17-18-16(19(14)6-2)22-11-15(21)20-12(3)9-7-10-13(20)4/h12-13H,5-11H2,1-4H3/t12-,13+
InChIKeyLSDBDZGCGMUZPS-BETUJISGSA-N
MW324.49 g/mol
LogP3.13
Rot. Bonds6

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

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1451270) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1451270
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCc1nnc(SCC(=O)N2[C@H](C)CCC[C@@H]2C)n1CC
InChIInChI=1S/C16H28N4OS/c1-5-8-14-17-18-16(19(14)6-2)22-11-15(21)20-12(3)9-7-10-13(20)4/h12-13H,5-11H2,1-4H3/t12-,13+
InChIKeyLSDBDZGCGMUZPS-BETUJISGSA-N
XLogP3.13
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

N-Cyclopentyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451346
N-Cyclohexyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451347
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2404227
2-[(5-butyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-cyclohexylacetamide
CID 2988768
N-cycloheptyl-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469650
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 16289595
N-tert-butyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 848422
1-Piperidin-1-yl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855207
1-(2,6-Dimethyl-piperidin-1-yl)-2-[4-(3-methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 3212517
N-cyclohexyl-2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468708
N-Cyclopentyl-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 855201
N-Cyclopentyl-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 855224

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1451270) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCc1nnc(SCC(=O)N2[C@H](C)CCC[C@@H]2C)n1CC.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LSDBDZGCGMUZPS-BETUJISGSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-5-8-14-17-18-16(19(14)6-2)22-11-15(21)20-12(3)9-7-10-13(20)4/h12-13H,5-11H2,1-4H3/t12-,13+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 324.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1451270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).