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

C19H26N4O2S — CID 7897399

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2[C@H](C)CCC[C@@H]2C)n1C
InChIInChI=1S/C19H26N4O2S/c1-13-8-7-9-14(2)23(13)17(24)12-26-19-21-20-18(22(19)3)15-10-5-6-11-16(15)25-4/h5-6,10-11,13-14H,7-9,12H2,1-4H3/t13-,14+
InChIKeyZIVQKTALWYXPMF-OKILXGFUSA-N
MW374.51 g/mol
LogP3.37
Rot. Bonds5

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

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7897399) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7897399
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2[C@H](C)CCC[C@@H]2C)n1C
InChIInChI=1S/C19H26N4O2S/c1-13-8-7-9-14(2)23(13)17(24)12-26-19-21-20-18(22(19)3)15-10-5-6-11-16(15)25-4/h5-6,10-11,13-14H,7-9,12H2,1-4H3/t13-,14+
InChIKeyZIVQKTALWYXPMF-OKILXGFUSA-N
XLogP3.37
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 39921658
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138475
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17428918
1-(4-benzylpiperidin-1-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112782379
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 7515663
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2089777
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2559069
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41075438
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 26916451
1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol
CID 111476242

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7897399) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-c1nnc(SCC(=O)N2[C@H](C)CCC[C@@H]2C)n1C.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZIVQKTALWYXPMF-OKILXGFUSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-13-8-7-9-14(2)23(13)17(24)12-26-19-21-20-18(22(19)3)15-10-5-6-11-16(15)25-4/h5-6,10-11,13-14H,7-9,12H2,1-4H3/t13-,14+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 374.51 g/mol, XLogP of 3.37, 5 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-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7897399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).