N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C22H26N2O4S — CID 24981873

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-27-18-10-9-16(13-19(18)28-2)14-23-22(26)17-7-3-4-8-20(17)29-15-21(25)24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,23,26)
InChIKeyIXPKXQLOSLDIFB-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.35
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 24981873) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID24981873
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-27-18-10-9-16(13-19(18)28-2)14-23-22(26)17-7-3-4-8-20(17)29-15-21(25)24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,23,26)
InChIKeyIXPKXQLOSLDIFB-UHFFFAOYSA-N
XLogP3.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 728907
N-(2-Aminoethyl)-N-(4-(benzyloxy)-3-methoxybenzyl)thiophene-2-carboxamide
CID 11675630
N-[(3,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylacetamide
CID 6623334
N-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5147612
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 1246974
4-methoxy-N-{2-[(2-methylphenyl)thio]ethyl}benzamide
CID 2216639
N-[2-(4-methoxyphenyl)ethyl]-2-(methylthio)benzamide
CID 2976194
3,4,5-trimethoxy-N-[2-(phenylthio)ethyl]benzamide
CID 2992423
Methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thienylcarbonyl)amino]propanoate
CID 3382837
N-[1-(3,4-diethoxyphenyl)ethyl]-2-thiophenecarboxamide
CID 5013707
2-(3,4-dimethoxyphenyl)-N-[3-(phenylsulfanyl)propyl]acetamide
CID 24818287
N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
CID 1049842

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 24981873) is N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is COc1ccc(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is IXPKXQLOSLDIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-27-18-10-9-16(13-19(18)28-2)14-23-22(26)17-7-3-4-8-20(17)29-15-21(25)24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,23,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 414.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 24981873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).