1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C19H22N4O3S2 — CID 55872324

IUPAC1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N2CCCC2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-12(28-15-7-5-14(6-8-15)21-13(2)24)18(26)23-10-3-4-16(23)17(25)22-19-20-9-11-27-19/h5-9,11-12,16H,3-4,10H2,1-2H3,(H,21,24)(H,20,22,25)
InChIKeyWGIMZMMOXTVZAF-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 55872324) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID55872324
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N2CCCC2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-12(28-15-7-5-14(6-8-15)21-13(2)24)18(26)23-10-3-4-16(23)17(25)22-19-20-9-11-27-19/h5-9,11-12,16H,3-4,10H2,1-2H3,(H,21,24)(H,20,22,25)
InChIKeyWGIMZMMOXTVZAF-UHFFFAOYSA-N
XLogP3.21
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-methylpropanoylamino)benzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55669534
1-(4-methylsulfanylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78864863
N-[4-[1-[2-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119468177
N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035
1-(2-methylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 46758046
1-(4-aminopentanoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride
CID 120564792
1-N-(4-fluorophenyl)-1-N-methyl-2-N-(1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 86818508
(2S)-2-(4-acetamidophenyl)sulfanyl-N-cyclopentylpropanamide
CID 2423355
1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 120635830
1-(2,5-dimethylfuran-3-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136576772
N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195
1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952032

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 55872324) is 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is CC(=O)Nc1ccc(SC(C)C(=O)N2CCCC2C(=O)Nc2nccs2)cc1.
What is the InChIKey of 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is WGIMZMMOXTVZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-12(28-15-7-5-14(6-8-15)21-13(2)24)18(26)23-10-3-4-16(23)17(25)22-19-20-9-11-27-19/h5-9,11-12,16H,3-4,10H2,1-2H3,(H,21,24)(H,20,22,25).
What are the key properties of 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55872324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).