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

C22H25N5O2S — CID 7387939

IUPAC2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCOc1ccccc1-n1c(SCC(=O)N2CCCC[C@H]2C)nnc1-c1cccnc1
InChIInChI=1S/C22H25N5O2S/c1-16-8-5-6-13-26(16)20(28)15-30-22-25-24-21(17-9-7-12-23-14-17)27(22)18-10-3-4-11-19(18)29-2/h3-4,7,9-12,14,16H,5-6,8,13,15H2,1-2H3/t16-/m1/s1
InChIKeyZBYNYOGSFFIEGE-MRXNPFEDSA-N
MW423.54 g/mol
LogP3.83
Rot. Bonds6

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

2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 7387939) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID7387939
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCOc1ccccc1-n1c(SCC(=O)N2CCCC[C@H]2C)nnc1-c1cccnc1
InChIInChI=1S/C22H25N5O2S/c1-16-8-5-6-13-26(16)20(28)15-30-22-25-24-21(17-9-7-12-23-14-17)27(22)18-10-3-4-11-19(18)29-2/h3-4,7,9-12,14,16H,5-6,8,13,15H2,1-2H3/t16-/m1/s1
InChIKeyZBYNYOGSFFIEGE-MRXNPFEDSA-N
XLogP3.83
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7098258
2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7387945
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-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83285368
1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214620
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1132086
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214547
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2360333
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7515970
1-(4-methylpiperidin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526619
N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1173985
1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42735119

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 7387939) is 2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is COc1ccccc1-n1c(SCC(=O)N2CCCC[C@H]2C)nnc1-c1cccnc1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is ZBYNYOGSFFIEGE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-16-8-5-6-13-26(16)20(28)15-30-22-25-24-21(17-9-7-12-23-14-17)27(22)18-10-3-4-11-19(18)29-2/h3-4,7,9-12,14,16H,5-6,8,13,15H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 423.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7387939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).