1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H27N5O2S — CID 3214620

IUPAC1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC1CCCCN1C(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(OC)c1
InChIInChI=1S/C23H27N5O2S/c1-3-18-9-4-5-13-27(18)21(29)16-31-23-26-25-22(17-8-7-12-24-15-17)28(23)19-10-6-11-20(14-19)30-2/h6-8,10-12,14-15,18H,3-5,9,13,16H2,1-2H3
InChIKeyVLPSIYYAZFDGFG-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.22
Rot. Bonds7

About 1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3214620) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3214620
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC1CCCCN1C(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(OC)c1
InChIInChI=1S/C23H27N5O2S/c1-3-18-9-4-5-13-27(18)21(29)16-31-23-26-25-22(17-8-7-12-24-15-17)28(23)19-10-6-11-20(14-19)30-2/h6-8,10-12,14-15,18H,3-5,9,13,16H2,1-2H3
InChIKeyVLPSIYYAZFDGFG-UHFFFAOYSA-N
XLogP4.22
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214547
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7098258
1-(2-ethylpiperidin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 46677149
2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7387939
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 41081742
N-(2,6-dimethylphenyl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214539
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999569
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2549616
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23742359
1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742699
N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 5096610
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1132086

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3214620) is 1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCC1CCCCN1C(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(OC)c1.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VLPSIYYAZFDGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-3-18-9-4-5-13-27(18)21(29)16-31-23-26-25-22(17-8-7-12-24-15-17)28(23)19-10-6-11-20(14-19)30-2/h6-8,10-12,14-15,18H,3-5,9,13,16H2,1-2H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 437.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3214620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).