N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide

C25H30N4O4S — CID 3229873

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C25H30N4O4S/c1-32-21-10-9-18(15-22(21)33-2)11-12-26-23(30)17-34-25-27-19-7-3-4-8-20(19)29(25)16-24(31)28-13-5-6-14-28/h3-4,7-10,15H,5-6,11-14,16-17H2,1-2H3,(H,26,30)
InChIKeyQWJJQFQHAAUFSF-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.13
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 3229873) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID3229873
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C25H30N4O4S/c1-32-21-10-9-18(15-22(21)33-2)11-12-26-23(30)17-34-25-27-19-7-3-4-8-20(19)29(25)16-24(31)28-13-5-6-14-28/h3-4,7-10,15H,5-6,11-14,16-17H2,1-2H3,(H,26,30)
InChIKeyQWJJQFQHAAUFSF-UHFFFAOYSA-N
XLogP3.13
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3229869
N-(5-chloro-2-methoxyphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 1440945
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30398563
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
2-(3,4-dimethoxyphenyl)-N-[3-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]propyl]acetamide
CID 16985813
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide
CID 46369792
2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide
CID 16994273
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide
CID 20902656
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
N-(2,4-dimethylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224679
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 4094396

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide (CID 3229873) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is QWJJQFQHAAUFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-32-21-10-9-18(15-22(21)33-2)11-12-26-23(30)17-34-25-27-19-7-3-4-8-20(19)29(25)16-24(31)28-13-5-6-14-28/h3-4,7-10,15H,5-6,11-14,16-17H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 482.61 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 3229873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).