2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide

C23H18N8O3S3 — CID 2218954

IUPAC2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H18N8O3S3/c32-20(27-16-6-8-18(9-7-16)37(33,34)30-22-26-12-13-35-22)15-36-23-29-28-21(19-14-24-10-11-25-19)31(23)17-4-2-1-3-5-17/h1-14H,15H2,(H,26,30)(H,27,32)
InChIKeyJACANVVSUAXRKO-UHFFFAOYSA-N
MW550.65 g/mol
LogP3.71
Rot. Bonds9

About 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide

2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 2218954) has the molecular formula C23H18N8O3S3 and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
PubChem CID2218954
Molecular FormulaC23H18N8O3S3
Molecular Weight550.65 g/mol
Exact Mass550.07
IUPAC Name2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H18N8O3S3/c32-20(27-16-6-8-18(9-7-16)37(33,34)30-22-26-12-13-35-22)15-36-23-29-28-21(19-14-24-10-11-25-19)31(23)17-4-2-1-3-5-17/h1-14H,15H2,(H,26,30)(H,27,32)
InChIKeyJACANVVSUAXRKO-UHFFFAOYSA-N
XLogP3.71
TPSA144.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2218956
N-(2-phenylphenyl)-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2026816
2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 16549245
2-(4-methylquinazolin-2-yl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 4551050
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 8762685
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 19631448
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 2295496
2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43813067
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1136268
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17386462
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 66522050
2-(4-phenylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 4511693

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide (CID 2218954) is 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide is O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is JACANVVSUAXRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O3S3/c32-20(27-16-6-8-18(9-7-16)37(33,34)30-22-26-12-13-35-22)15-36-23-29-28-21(19-14-24-10-11-25-19)31(23)17-4-2-1-3-5-17/h1-14H,15H2,(H,26,30)(H,27,32).
What are the key properties of 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 550.65 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 2218954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).