N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide

C22H25N3O3S — CID 18271840

IUPACN-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H25N3O3S/c1-29-15-13-19(24-21(27)16-6-3-2-4-7-16)22(28)23-17-9-11-18(12-10-17)25-14-5-8-20(25)26/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,28)(H,24,27)
InChIKeyJTUFHXJZGLCDJU-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.30
Rot. Bonds8

About N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide

N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide (PubChem CID 18271840) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
PubChem CID18271840
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H25N3O3S/c1-29-15-13-19(24-21(27)16-6-3-2-4-7-16)22(28)23-17-9-11-18(12-10-17)25-14-5-8-20(25)26/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,28)(H,24,27)
InChIKeyJTUFHXJZGLCDJU-UHFFFAOYSA-N
XLogP3.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-methyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
CID 55355341
N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]pentan-2-yl]benzamide
CID 9371180
N-[3-methyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]pentan-2-yl]benzamide
CID 78788339
4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide
CID 25353454
4-(2-oxopyrrolidin-1-yl)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 40515622
4-(2-oxopyrrolidin-1-yl)-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]benzamide
CID 60622222
N-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]benzamide
CID 8745955
(2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 131926992
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 26680013
methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate
CID 9427205
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
N-[(2R)-1-(3-fluoro-4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9216131

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide (CID 18271840) is N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide?
The InChIKey is JTUFHXJZGLCDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-29-15-13-19(24-21(27)16-6-3-2-4-7-16)22(28)23-17-9-11-18(12-10-17)25-14-5-8-20(25)26/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,28)(H,24,27).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide?
N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide has a molecular weight of 411.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide is sourced from PubChem (CID 18271840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).