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

C20H27N5O3S — CID 6495565

IUPAC2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1
InChIInChI=1S/C20H27N5O3S/c1-25-17(12-18(26)21-15-8-10-16(28-2)11-9-15)23-24-20(25)29-13-19(27)22-14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyWQJHKBRAAVCCMC-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.55
Rot. Bonds8

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

2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 6495565) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID6495565
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1
InChIInChI=1S/C20H27N5O3S/c1-25-17(12-18(26)21-15-8-10-16(28-2)11-9-15)23-24-20(25)29-13-19(27)22-14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyWQJHKBRAAVCCMC-UHFFFAOYSA-N
XLogP2.55
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (CID 6495565) is 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1.
What is the InChIKey of 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is WQJHKBRAAVCCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-25-17(12-18(26)21-15-8-10-16(28-2)11-9-15)23-24-20(25)29-13-19(27)22-14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 417.54 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 6495565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).