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

C22H25N5O4S — CID 2235769

IUPAC2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1
InChIInChI=1S/C22H25N5O4S/c1-14-5-10-18(31-4)17(11-14)24-21(29)13-32-22-26-25-19(27(22)2)12-20(28)23-15-6-8-16(30-3)9-7-15/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyGJSPPWUMPLJZIY-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.05
Rot. Bonds9

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

2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 2235769) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID2235769
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1
InChIInChI=1S/C22H25N5O4S/c1-14-5-10-18(31-4)17(11-14)24-21(29)13-32-22-26-25-19(27(22)2)12-20(28)23-15-6-8-16(30-3)9-7-15/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyGJSPPWUMPLJZIY-UHFFFAOYSA-N
XLogP3.05
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (CID 2235769) is 2-[5-[2-(2-methoxy-5-methylanilino)-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-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1.
What is the InChIKey of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is GJSPPWUMPLJZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-14-5-10-18(31-4)17(11-14)24-21(29)13-32-22-26-25-19(27(22)2)12-20(28)23-15-6-8-16(30-3)9-7-15/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[5-[2-(2-methoxy-5-methylanilino)-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 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2235769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).