N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide

C25H25NO3S — CID 56625272

IUPACN-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide
SMILESCOc1ccc(CS[C@](CC=O)(Cc2ccccc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25NO3S/c1-29-23-14-12-21(13-15-23)19-30-25(16-17-27,18-20-8-4-2-5-9-20)26-24(28)22-10-6-3-7-11-22/h2-15,17H,16,18-19H2,1H3,(H,26,28)/t25-/m1/s1
InChIKeyWMBYJSNBNCYNFC-RUZDIDTESA-N
MW419.55 g/mol
LogP4.89
Rot. Bonds10

About N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide

N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide (PubChem CID 56625272) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide
PubChem CID56625272
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC NameN-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide
SMILESCOc1ccc(CS[C@](CC=O)(Cc2ccccc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25NO3S/c1-29-23-14-12-21(13-15-23)19-30-25(16-17-27,18-20-8-4-2-5-9-20)26-24(28)22-10-6-3-7-11-22/h2-15,17H,16,18-19H2,1H3,(H,26,28)/t25-/m1/s1
InChIKeyWMBYJSNBNCYNFC-RUZDIDTESA-N
XLogP4.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]benzamide
CID 2270387
ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate
CID 54271832
3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal
CID 10082931
3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid
CID 70059462
2-hydroxy-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 12559074
N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide
CID 14696315
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
N-[dideuterio-(4-methoxyphenyl)methoxy]benzamide
CID 10038175
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
(4-methoxyphenyl) 2-benzamidoacetate
CID 23275662
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
N-[2-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzamide
CID 113055959

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide (CID 56625272) is N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide is COc1ccc(CS[C@](CC=O)(Cc2ccccc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide?
The InChIKey is WMBYJSNBNCYNFC-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25NO3S/c1-29-23-14-12-21(13-15-23)19-30-25(16-17-27,18-20-8-4-2-5-9-20)26-24(28)22-10-6-3-7-11-22/h2-15,17H,16,18-19H2,1H3,(H,26,28)/t25-/m1/s1.
What are the key properties of N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide?
N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide has a molecular weight of 419.55 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 56625272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).