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

C24H27ClN4O2S — CID 26916451

IUPAC2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@@H]3C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H27ClN4O2S/c1-16-7-6-8-17(2)28(16)22(30)15-32-24-27-26-23(20-9-4-5-10-21(20)25)29(24)18-11-13-19(31-3)14-12-18/h4-5,9-14,16-17H,6-8,15H2,1-3H3/t16-,17+
InChIKeyQUUFQNCXUJMOIT-CALCHBBNSA-N
MW471.03 g/mol
LogP5.48
Rot. Bonds6

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

2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 26916451) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID26916451
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC Name2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@@H]3C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H27ClN4O2S/c1-16-7-6-8-17(2)28(16)22(30)15-32-24-27-26-23(20-9-4-5-10-21(20)25)29(24)18-11-13-19(31-3)14-12-18/h4-5,9-14,16-17H,6-8,15H2,1-3H3/t16-,17+
InChIKeyQUUFQNCXUJMOIT-CALCHBBNSA-N
XLogP5.48
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.03
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 112775288
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005602
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1081387
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1081386
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2549932
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42973387
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138475
N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2403269
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2609585
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1295565
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-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897399

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 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) is 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone is COc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@@H]3C)nnc2-c2ccccc2Cl)cc1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is QUUFQNCXUJMOIT-CALCHBBNSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-16-7-6-8-17(2)28(16)22(30)15-32-24-27-26-23(20-9-4-5-10-21(20)25)29(24)18-11-13-19(31-3)14-12-18/h4-5,9-14,16-17H,6-8,15H2,1-3H3/t16-,17+.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 471.03 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 26916451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).