2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide

C20H20N4O2S3 — CID 18912340

IUPAC2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide
SMILESCCSc1nsc(NC(=O)C(Sc2cccc(NC(C)=O)c2)c2ccccc2)n1
InChIInChI=1S/C20H20N4O2S3/c1-3-27-20-23-19(29-24-20)22-18(26)17(14-8-5-4-6-9-14)28-16-11-7-10-15(12-16)21-13(2)25/h4-12,17H,3H2,1-2H3,(H,21,25)(H,22,23,24,26)
InChIKeyNMVOSSLELOQCFO-UHFFFAOYSA-N
MW444.61 g/mol
LogP5.08
Rot. Bonds8

About 2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide

2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide (PubChem CID 18912340) has the molecular formula C20H20N4O2S3 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide
PubChem CID18912340
Molecular FormulaC20H20N4O2S3
Molecular Weight444.61 g/mol
Exact Mass444.07
IUPAC Name2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide
SMILESCCSc1nsc(NC(=O)C(Sc2cccc(NC(C)=O)c2)c2ccccc2)n1
InChIInChI=1S/C20H20N4O2S3/c1-3-27-20-23-19(29-24-20)22-18(26)17(14-8-5-4-6-9-14)28-16-11-7-10-15(12-16)21-13(2)25/h4-12,17H,3H2,1-2H3,(H,21,25)(H,22,23,24,26)
InChIKeyNMVOSSLELOQCFO-UHFFFAOYSA-N
XLogP5.08
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898552
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19318044
2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784848
2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898534
N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21170427
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 21168769
2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170734
2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 18912331
N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18912826
N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19299190
N-(3-acetamidophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904304
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide?
The IUPAC name of 2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide (CID 18912340) is 2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide.
What is the SMILES notation for 2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide?
The canonical SMILES for 2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide is CCSc1nsc(NC(=O)C(Sc2cccc(NC(C)=O)c2)c2ccccc2)n1.
What is the InChIKey of 2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide?
The InChIKey is NMVOSSLELOQCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S3/c1-3-27-20-23-19(29-24-20)22-18(26)17(14-8-5-4-6-9-14)28-16-11-7-10-15(12-16)21-13(2)25/h4-12,17H,3H2,1-2H3,(H,21,25)(H,22,23,24,26).
What are the key properties of 2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide?
2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide has a molecular weight of 444.61 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide is sourced from PubChem (CID 18912340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).