2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide

C22H25N5O4S — CID 3985166

IUPAC2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(OC)cc2)n1C
InChIInChI=1S/C22H25N5O4S/c1-4-31-18-8-6-5-7-17(18)24-21(29)14-32-22-26-25-19(27(22)2)13-20(28)23-15-9-11-16(30-3)12-10-15/h5-12H,4,13-14H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyILQWHBNOVONOJZ-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.13
Rot. Bonds10

About 2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide

2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3985166) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID3985166
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(OC)cc2)n1C
InChIInChI=1S/C22H25N5O4S/c1-4-31-18-8-6-5-7-17(18)24-21(29)14-32-22-26-25-19(27(22)2)13-20(28)23-15-9-11-16(30-3)12-10-15/h5-12H,4,13-14H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyILQWHBNOVONOJZ-UHFFFAOYSA-N
XLogP3.13
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 2975137
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 4673840
N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164752
N-(4-ethoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153655
2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 40823617
N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3164699
N-(2-ethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633550
2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 4032608
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164689
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4540865
N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126177527
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4016713

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (CID 3985166) is 2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(OC)cc2)n1C.
What is the InChIKey of 2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is ILQWHBNOVONOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-4-31-18-8-6-5-7-17(18)24-21(29)14-32-22-26-25-19(27(22)2)13-20(28)23-15-9-11-16(30-3)12-10-15/h5-12H,4,13-14H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 455.54 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3985166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).