N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

C22H26N2O3S — CID 55724333

IUPACN-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCCNC(=O)c1cccc(CNC(=O)c2ccccc2SCC2CCCO2)c1
InChIInChI=1S/C22H26N2O3S/c1-2-23-21(25)17-8-5-7-16(13-17)14-24-22(26)19-10-3-4-11-20(19)28-15-18-9-6-12-27-18/h3-5,7-8,10-11,13,18H,2,6,9,12,14-15H2,1H3,(H,23,25)(H,24,26)
InChIKeyFLDIKDMAPCVGDN-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.64
Rot. Bonds8

About N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (PubChem CID 55724333) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
PubChem CID55724333
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCCNC(=O)c1cccc(CNC(=O)c2ccccc2SCC2CCCO2)c1
InChIInChI=1S/C22H26N2O3S/c1-2-23-21(25)17-8-5-7-16(13-17)14-24-22(26)19-10-3-4-11-20(19)28-15-18-9-6-12-27-18/h3-5,7-8,10-11,13,18H,2,6,9,12,14-15H2,1H3,(H,23,25)(H,24,26)
InChIKeyFLDIKDMAPCVGDN-UHFFFAOYSA-N
XLogP3.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 24584032
N-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9400725
2-(oxolan-2-ylmethylsulfanyl)-N-(2-phenylbutyl)benzamide
CID 43016040
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 56555213
2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585692
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
N-(3-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042785
N-(6-methyl-2-pyridinyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 42888884
N-[2-(2-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 46562523
diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 55395617
N-[4-(methylcarbamoylamino)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55524091
N-(5-fluoro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9045083

Frequently Asked Questions

What is the IUPAC name of N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (CID 55724333) is N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is CCNC(=O)c1cccc(CNC(=O)c2ccccc2SCC2CCCO2)c1.
What is the InChIKey of N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The InChIKey is FLDIKDMAPCVGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-2-23-21(25)17-8-5-7-16(13-17)14-24-22(26)19-10-3-4-11-20(19)28-15-18-9-6-12-27-18/h3-5,7-8,10-11,13,18H,2,6,9,12,14-15H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide has a molecular weight of 398.53 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 55724333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).