4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide

C25H26N2O3S — CID 40810651

IUPAC4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-30-22-14-10-20(11-15-22)24(28)27-23(16-17-31-2)25(29)26-21-12-8-19(9-13-21)18-6-4-3-5-7-18/h3-15,23H,16-17H2,1-2H3,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKeyNANCRMOZXVGFSI-QHCPKHFHSA-N
MW434.56 g/mol
LogP4.85
Rot. Bonds9

About 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide

4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide (PubChem CID 40810651) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
PubChem CID40810651
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-30-22-14-10-20(11-15-22)24(28)27-23(16-17-31-2)25(29)26-21-12-8-19(9-13-21)18-6-4-3-5-7-18/h3-15,23H,16-17H2,1-2H3,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKeyNANCRMOZXVGFSI-QHCPKHFHSA-N
XLogP4.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide
CID 41078869
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
N-[(2R)-1-(2-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40973294
N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9468416
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
4-methyl-N-[4-methylsulfanyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 51065900
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761
N-[2-[[1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 52988582
4-chloro-N-[1-(3-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51065776
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835
4-methoxy-N-[(2R)-1-[(2-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9104470

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide (CID 40810651) is 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide is COc1ccc(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
The InChIKey is NANCRMOZXVGFSI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-30-22-14-10-20(11-15-22)24(28)27-23(16-17-31-2)25(29)26-21-12-8-19(9-13-21)18-6-4-3-5-7-18/h3-15,23H,16-17H2,1-2H3,(H,26,29)(H,27,28)/t23-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide has a molecular weight of 434.56 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide is sourced from PubChem (CID 40810651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).