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

C23H27N5O2S — CID 3214547

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-n2c(SCC(=O)N3C(C)CCCC3C)nnc2-c2cccnc2)c1
InChIInChI=1S/C23H27N5O2S/c1-16-7-4-8-17(2)27(16)21(29)15-31-23-26-25-22(18-9-6-12-24-14-18)28(23)19-10-5-11-20(13-19)30-3/h5-6,9-14,16-17H,4,7-8,15H2,1-3H3
InChIKeyQCDMNMPYQPIHTI-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.22
Rot. Bonds6

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

1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3214547) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3214547
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-n2c(SCC(=O)N3C(C)CCCC3C)nnc2-c2cccnc2)c1
InChIInChI=1S/C23H27N5O2S/c1-16-7-4-8-17(2)27(16)21(29)15-31-23-26-25-22(18-9-6-12-24-14-18)28(23)19-10-5-11-20(13-19)30-3/h5-6,9-14,16-17H,4,7-8,15H2,1-3H3
InChIKeyQCDMNMPYQPIHTI-UHFFFAOYSA-N
XLogP4.22
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
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-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42973387
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963686
1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214620
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-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7098258
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
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
N-(2,6-dimethylphenyl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214539
2-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2365211
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999569
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005602

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3214547) is 1-(2,6-dimethylpiperidin-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-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cccc(-n2c(SCC(=O)N3C(C)CCCC3C)nnc2-c2cccnc2)c1.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QCDMNMPYQPIHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-16-7-4-8-17(2)27(16)21(29)15-31-23-26-25-22(18-9-6-12-24-14-18)28(23)19-10-5-11-20(13-19)30-3/h5-6,9-14,16-17H,4,7-8,15H2,1-3H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,6-dimethylpiperidin-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, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3214547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).