2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide

C21H23N3O2S — CID 55526090

IUPAC2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N(CCC#N)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-15-5-9-19(10-6-15)24(14-4-13-22)21(26)16(2)27-20-11-7-18(8-12-20)23-17(3)25/h5-12,16H,4,14H2,1-3H3,(H,23,25)
InChIKeyZIAXPFCEPJGAEC-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.38
Rot. Bonds7

About 2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide

2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide (PubChem CID 55526090) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
PubChem CID55526090
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N(CCC#N)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-15-5-9-19(10-6-15)24(14-4-13-22)21(26)16(2)27-20-11-7-18(8-12-20)23-17(3)25/h5-12,16H,4,14H2,1-3H3,(H,23,25)
InChIKeyZIAXPFCEPJGAEC-UHFFFAOYSA-N
XLogP4.38
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 75692406
N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide
CID 122135803
2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2085849
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 951509
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55541344
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 1255894
N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 55562611
N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 55523486
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 2093262
N-[4-[2-cyanoethyl(nitroso)amino]phenyl]acetamide
CID 2827030
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55541235

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide (CID 55526090) is 2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide is CC(=O)Nc1ccc(SC(C)C(=O)N(CCC#N)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The InChIKey is ZIAXPFCEPJGAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-5-9-19(10-6-15)24(14-4-13-22)21(26)16(2)27-20-11-7-18(8-12-20)23-17(3)25/h5-12,16H,4,14H2,1-3H3,(H,23,25).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide has a molecular weight of 381.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 55526090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).