1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H24N4O2S — CID 7896789

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nc(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)n[nH]2)cc1
InChIInChI=1S/C18H24N4O2S/c1-12-8-13(2)10-22(9-12)16(23)11-25-18-19-17(20-21-18)14-4-6-15(24-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,19,20,21)/t12-,13-/m0/s1
InChIKeyKBKCDGXYNPAHNJ-STQMWFEESA-N
MW360.48 g/mol
LogP3.08
Rot. Bonds5

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7896789) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7896789
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nc(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)n[nH]2)cc1
InChIInChI=1S/C18H24N4O2S/c1-12-8-13(2)10-22(9-12)16(23)11-25-18-19-17(20-21-18)14-4-6-15(24-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,19,20,21)/t12-,13-/m0/s1
InChIKeyKBKCDGXYNPAHNJ-STQMWFEESA-N
XLogP3.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4786143
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4826240
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4841070
1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078947
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2161495
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7896780
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55357828
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2668209
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896589
N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1117424

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7896789) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-c2nc(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)n[nH]2)cc1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KBKCDGXYNPAHNJ-STQMWFEESA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-12-8-13(2)10-22(9-12)16(23)11-25-18-19-17(20-21-18)14-4-6-15(24-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,19,20,21)/t12-,13-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 360.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7896789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).