2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide

C24H22N6O4S3 — CID 2961982

IUPAC2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(NC(C)=O)c3)c2C#N)c1
InChIInChI=1S/C24H22N6O4S3/c1-14(31)26-16-5-3-7-18(9-16)28-21(33)12-35-23-20(11-25)24(37-30-23)36-13-22(34)29-19-8-4-6-17(10-19)27-15(2)32/h3-10H,12-13H2,1-2H3,(H,26,31)(H,27,32)(H,28,33)(H,29,34)
InChIKeyCLBNSTORLXTWAH-UHFFFAOYSA-N
MW554.68 g/mol
LogP4.39
Rot. Bonds10

About 2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide

2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide (PubChem CID 2961982) has the molecular formula C24H22N6O4S3 and a molecular weight of 554.68 g/mol. Its IUPAC name is 2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide
PubChem CID2961982
Molecular FormulaC24H22N6O4S3
Molecular Weight554.68 g/mol
Exact Mass554.09
IUPAC Name2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(NC(C)=O)c3)c2C#N)c1
InChIInChI=1S/C24H22N6O4S3/c1-14(31)26-16-5-3-7-18(9-16)28-21(33)12-35-23-20(11-25)24(37-30-23)36-13-22(34)29-19-8-4-6-17(10-19)27-15(2)32/h3-10H,12-13H2,1-2H3,(H,26,31)(H,27,32)(H,28,33)(H,29,34)
InChIKeyCLBNSTORLXTWAH-UHFFFAOYSA-N
XLogP4.39
TPSA153.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3760538
N-tert-butyl-2-[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]acetamide
CID 658075
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 41432808
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721
N-(3-acetamidophenyl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 4797149
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 33227599
N-(3-acetamidophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 882650
2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 23790391
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46812431
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18171664
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 33227575

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide?
The IUPAC name of 2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide (CID 2961982) is 2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide.
What is the SMILES notation for 2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide?
The canonical SMILES for 2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(NC(C)=O)c3)c2C#N)c1.
What is the InChIKey of 2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide?
The InChIKey is CLBNSTORLXTWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S3/c1-14(31)26-16-5-3-7-18(9-16)28-21(33)12-35-23-20(11-25)24(37-30-23)36-13-22(34)29-19-8-4-6-17(10-19)27-15(2)32/h3-10H,12-13H2,1-2H3,(H,26,31)(H,27,32)(H,28,33)(H,29,34).
What are the key properties of 2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide?
2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide has a molecular weight of 554.68 g/mol, XLogP of 4.39, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide is sourced from PubChem (CID 2961982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).