3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide

C23H28N2O2S — CID 55493157

IUPAC3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)NCC1(c2ccccc2)CC1
InChIInChI=1S/C23H28N2O2S/c1-17-7-6-8-18(15-17)21(26)25-20(11-14-28-2)22(27)24-16-23(12-13-23)19-9-4-3-5-10-19/h3-10,15,20H,11-14,16H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyBLQCKOCDWLDPHE-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.69
Rot. Bonds9

About 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide

3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide (PubChem CID 55493157) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide
PubChem CID55493157
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)NCC1(c2ccccc2)CC1
InChIInChI=1S/C23H28N2O2S/c1-17-7-6-8-18(15-17)21(26)25-20(11-14-28-2)22(27)24-16-23(12-13-23)19-9-4-3-5-10-19/h3-10,15,20H,11-14,16H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyBLQCKOCDWLDPHE-UHFFFAOYSA-N
XLogP3.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 8024256
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid
CID 124738135
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335470
N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55339372
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]benzamide
CID 26591878
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 8833312
N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55978667

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide (CID 55493157) is 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)NCC1(c2ccccc2)CC1.
What is the InChIKey of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide?
The InChIKey is BLQCKOCDWLDPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-17-7-6-8-18(15-17)21(26)25-20(11-14-28-2)22(27)24-16-23(12-13-23)19-9-4-3-5-10-19/h3-10,15,20H,11-14,16H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide?
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide has a molecular weight of 396.56 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55493157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).