2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide

C20H29N5O3S2 — CID 55706272

IUPAC2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)CSc2nncn2-c2ccccc2CC)CC1
InChIInChI=1S/C20H29N5O3S2/c1-3-13-30(27,28)24-11-9-17(10-12-24)22-19(26)14-29-20-23-21-15-25(20)18-8-6-5-7-16(18)4-2/h5-8,15,17H,3-4,9-14H2,1-2H3,(H,22,26)
InChIKeyIWVSEEYJQQZASF-UHFFFAOYSA-N
MW451.62 g/mol
LogP2.24
Rot. Bonds9

About 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide

2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide (PubChem CID 55706272) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide
PubChem CID55706272
Molecular FormulaC20H29N5O3S2
Molecular Weight451.62 g/mol
Exact Mass451.17
IUPAC Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)CSc2nncn2-c2ccccc2CC)CC1
InChIInChI=1S/C20H29N5O3S2/c1-3-13-30(27,28)24-11-9-17(10-12-24)22-19(26)14-29-20-23-21-15-25(20)18-8-6-5-7-16(18)4-2/h5-8,15,17H,3-4,9-14H2,1-2H3,(H,22,26)
InChIKeyIWVSEEYJQQZASF-UHFFFAOYSA-N
XLogP2.24
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclooctyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425166
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46462394
ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27902875
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 35359833
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46566352
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 31778520
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 36543978
N-(1,1-diphenylpropan-2-yl)-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46435300
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55546769
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(methoxymethyl)phenyl]acetamide
CID 55714866
N-cycloheptyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51140768
N-[(1R,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257654

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide (CID 55706272) is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide is CCCS(=O)(=O)N1CCC(NC(=O)CSc2nncn2-c2ccccc2CC)CC1.
What is the InChIKey of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide?
The InChIKey is IWVSEEYJQQZASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-3-13-30(27,28)24-11-9-17(10-12-24)22-19(26)14-29-20-23-21-15-25(20)18-8-6-5-7-16(18)4-2/h5-8,15,17H,3-4,9-14H2,1-2H3,(H,22,26).
What are the key properties of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide?
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide has a molecular weight of 451.62 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide is sourced from PubChem (CID 55706272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).