3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide

C25H26N2O2S — CID 134801377

IUPAC3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide
SMILESCSc1ccc(-c2cccc(C(=O)NCC(=O)NCCCc3ccccc3)c2)cc1
InChIInChI=1S/C25H26N2O2S/c1-30-23-14-12-20(13-15-23)21-10-5-11-22(17-21)25(29)27-18-24(28)26-16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17H,6,9,16,18H2,1H3,(H,26,28)(H,27,29)
InChIKeyFOKKWOMLNPJNIQ-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.55
Rot. Bonds9

About 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide

3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide (PubChem CID 134801377) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide
PubChem CID134801377
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide
SMILESCSc1ccc(-c2cccc(C(=O)NCC(=O)NCCCc3ccccc3)c2)cc1
InChIInChI=1S/C25H26N2O2S/c1-30-23-14-12-20(13-15-23)21-10-5-11-22(17-21)25(29)27-18-24(28)26-16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17H,6,9,16,18H2,1H3,(H,26,28)(H,27,29)
InChIKeyFOKKWOMLNPJNIQ-UHFFFAOYSA-N
XLogP4.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 134800698
N-[2-(3-methoxypropylamino)-2-oxoethyl]-3-(4-methylsulfanylphenyl)benzamide
CID 134797067
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 134803176
N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]benzamide
CID 46424122
N-[3-(3-methylphenyl)propyl]-2-(4-phenylphenyl)acetamide
CID 100516624
N-(2-methylsulfanylethyl)-3-phenylbenzamide
CID 67213717
2-fluoro-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide
CID 2463726
N-[2-[[2-[4-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 101335616
3-(dimethylamino)-N-(3-phenylpropyl)benzamide
CID 25335787
N-[2-oxo-2-(3-phenylpropylamino)ethyl]furan-2-carboxamide
CID 2524355
2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid
CID 91929757
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide?
The IUPAC name of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide (CID 134801377) is 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide is CSc1ccc(-c2cccc(C(=O)NCC(=O)NCCCc3ccccc3)c2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide?
The InChIKey is FOKKWOMLNPJNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-30-23-14-12-20(13-15-23)21-10-5-11-22(17-21)25(29)27-18-24(28)26-16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17H,6,9,16,18H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide?
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide has a molecular weight of 418.56 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide is sourced from PubChem (CID 134801377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).