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

C28H26N6O2S2 — CID 22300456

IUPAC2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3nc(-c4ccccc4)cs3)nnc2C(N)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H26N6O2S2/c1-18-8-10-20(11-9-18)25(29)26-32-33-28(34(26)21-12-14-22(36-2)15-13-21)38-17-24(35)31-27-30-23(16-37-27)19-6-4-3-5-7-19/h3-16,25H,17,29H2,1-2H3,(H,30,31,35)
InChIKeyDGPWXTWRGXJMID-UHFFFAOYSA-N
MW542.69 g/mol
LogP5.49
Rot. Bonds9

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

2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 22300456) has the molecular formula C28H26N6O2S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID22300456
Molecular FormulaC28H26N6O2S2
Molecular Weight542.69 g/mol
Exact Mass542.16
IUPAC Name2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3nc(-c4ccccc4)cs3)nnc2C(N)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H26N6O2S2/c1-18-8-10-20(11-9-18)25(29)26-32-33-28(34(26)21-12-14-22(36-2)15-13-21)38-17-24(35)31-27-30-23(16-37-27)19-6-4-3-5-7-19/h3-16,25H,17,29H2,1-2H3,(H,30,31,35)
InChIKeyDGPWXTWRGXJMID-UHFFFAOYSA-N
XLogP5.49
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 43869427
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 23935182
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301740
2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19636465
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 43868401
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 23823173
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3971135
N-[[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 2956464
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1082112
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19637152
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126150582
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17306135

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 22300456) is 2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3nc(-c4ccccc4)cs3)nnc2C(N)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is DGPWXTWRGXJMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S2/c1-18-8-10-20(11-9-18)25(29)26-32-33-28(34(26)21-12-14-22(36-2)15-13-21)38-17-24(35)31-27-30-23(16-37-27)19-6-4-3-5-7-19/h3-16,25H,17,29H2,1-2H3,(H,30,31,35).
What are the key properties of 2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 542.69 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[amino-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 22300456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).