3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide

C38H33NO5S — CID 58759181

IUPAC3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCNC(=O)c1cc(OCc2ccc(C(=O)c3ccccc3)cc2)cc(OCc2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C38H33NO5S/c1-45-21-20-39-38(42)33-22-34(43-25-27-12-16-31(17-13-27)36(40)29-8-4-2-5-9-29)24-35(23-33)44-26-28-14-18-32(19-15-28)37(41)30-10-6-3-7-11-30/h2-19,22-24H,20-21,25-26H2,1H3,(H,39,42)
InChIKeyFUYCQTFRJZVJIS-UHFFFAOYSA-N
MW615.75 g/mol
LogP7.40
Rot. Bonds14

About 3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide

3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide (PubChem CID 58759181) has the molecular formula C38H33NO5S and a molecular weight of 615.75 g/mol. Its IUPAC name is 3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide
PubChem CID58759181
Molecular FormulaC38H33NO5S
Molecular Weight615.75 g/mol
Exact Mass615.21
IUPAC Name3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCNC(=O)c1cc(OCc2ccc(C(=O)c3ccccc3)cc2)cc(OCc2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C38H33NO5S/c1-45-21-20-39-38(42)33-22-34(43-25-27-12-16-31(17-13-27)36(40)29-8-4-2-5-9-29)24-35(23-33)44-26-28-14-18-32(19-15-28)37(41)30-10-6-3-7-11-30/h2-19,22-24H,20-21,25-26H2,1H3,(H,39,42)
InChIKeyFUYCQTFRJZVJIS-UHFFFAOYSA-N
XLogP7.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-3,5-dimethoxy-4-methylbenzamide
CID 4852309
N-(3,3-diphenylpropyl)-3,5-dimethoxybenzamide
CID 1529542
N-[2-(1-adamantyloxy)ethyl]-3,5-dimethoxybenzamide
CID 2973117
3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1R)-1-phenylethyl]carbamoyl}phenyl 1-phenylmethanesulfonate
CID 23647286
2-[(4S,10S,16S,22S)-4-(4-aminobutyl)-10,16,22-tribenzyl-6-(3-cyclohexylpropanoyl)-18-[2-(3,5-dimethoxyphenyl)acetyl]-2,8,14,20,23,25-hexaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide
CID 166629816
3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1S)-1-phenylethyl]carbamoyl}phenyl 1-phenylmethanesulfonate
CID 23647287
N-[2-(cyclohexylthio)ethyl]-3,5-dimethoxybenzamide
CID 2198008
4-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]-N-(2-phenylethyl)benzamide
CID 155531232
N-{2-[(2-furylmethyl)thio]ethyl}-3,5-dimethoxybenzamide
CID 2198180
19,34-Dioxa-12,41-diazaoctacyclo[41.2.2.27,10.12,6.114,18.135,39.021,26.027,32]dopentaconta-1(45),2(52),3,5,7(51),8,10(50),14(49),15,17,21,23,25,27,29,31,35,37,39(48),43,46-henicosaene-13,40-dione
CID 60168046
12,42-Dioxa-19,35-diazanonacyclo[42.2.2.27,10.221,24.230,33.12,6.113,17.125,29.137,41]octapentaconta-1(46),2(58),3,5,7(57),8,10(56),13,15,17(55),21(54),22,24(53),25,27,29(52),30,32,37(49),38,40,44,47,50-tetracosaene-18,36-dione
CID 60168047
19,27-Dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione
CID 70681650

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide?
The IUPAC name of 3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide (CID 58759181) is 3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide.
What is the SMILES notation for 3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide?
The canonical SMILES for 3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide is CSCCNC(=O)c1cc(OCc2ccc(C(=O)c3ccccc3)cc2)cc(OCc2ccc(C(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide?
The InChIKey is FUYCQTFRJZVJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO5S/c1-45-21-20-39-38(42)33-22-34(43-25-27-12-16-31(17-13-27)36(40)29-8-4-2-5-9-29)24-35(23-33)44-26-28-14-18-32(19-15-28)37(41)30-10-6-3-7-11-30/h2-19,22-24H,20-21,25-26H2,1H3,(H,39,42).
What are the key properties of 3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide?
3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide has a molecular weight of 615.75 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-benzoylphenyl)methoxy]-N-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 58759181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).