N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

C22H21N5OS2 — CID 42331176

IUPACN-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
SMILESCSc1nnc(CNC(=O)Cc2csc(-c3ccccc3)n2)n1-c1ccccc1C
InChIInChI=1S/C22H21N5OS2/c1-15-8-6-7-11-18(15)27-19(25-26-22(27)29-2)13-23-20(28)12-17-14-30-21(24-17)16-9-4-3-5-10-16/h3-11,14H,12-13H2,1-2H3,(H,23,28)
InChIKeyDGPJARUPDOOFKF-UHFFFAOYSA-N
MW435.58 g/mol
LogP4.28
Rot. Bonds7

About N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide (PubChem CID 42331176) has the molecular formula C22H21N5OS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
PubChem CID42331176
Molecular FormulaC22H21N5OS2
Molecular Weight435.58 g/mol
Exact Mass435.12
IUPAC NameN-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
SMILESCSc1nnc(CNC(=O)Cc2csc(-c3ccccc3)n2)n1-c1ccccc1C
InChIInChI=1S/C22H21N5OS2/c1-15-8-6-7-11-18(15)27-19(25-26-22(27)29-2)13-23-20(28)12-17-14-30-21(24-17)16-9-4-3-5-10-16/h3-11,14H,12-13H2,1-2H3,(H,23,28)
InChIKeyDGPJARUPDOOFKF-UHFFFAOYSA-N
XLogP4.28
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 2579290
2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 42362743
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 6467576
N-[(4-acetamidophenyl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 18153830
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9488944
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 38162050
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 46807296
2-(2-phenyl-1,3-thiazol-4-yl)acetohydrazide
CID 2740630
N-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 8713252
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
CID 34071150
dimethyl-[(1R)-1-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]azanium
CID 2425714
N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide
CID 42277593

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide (CID 42331176) is N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide is CSc1nnc(CNC(=O)Cc2csc(-c3ccccc3)n2)n1-c1ccccc1C.
What is the InChIKey of N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
The InChIKey is DGPJARUPDOOFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS2/c1-15-8-6-7-11-18(15)27-19(25-26-22(27)29-2)13-23-20(28)12-17-14-30-21(24-17)16-9-4-3-5-10-16/h3-11,14H,12-13H2,1-2H3,(H,23,28).
What are the key properties of N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 435.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 42331176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).