2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C21H25N3O3S — CID 112790575

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSC(C)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C21H25N3O3S/c1-14(21-23-16-6-4-5-7-17(16)24-21)28-13-20(25)22-11-10-15-8-9-18(26-2)19(12-15)27-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyQYQHHZAYONYAIO-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.73
Rot. Bonds9

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 112790575) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID112790575
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSC(C)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C21H25N3O3S/c1-14(21-23-16-6-4-5-7-17(16)24-21)28-13-20(25)22-11-10-15-8-9-18(26-2)19(12-15)27-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyQYQHHZAYONYAIO-UHFFFAOYSA-N
XLogP3.73
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 86907323
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 30358126
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111560551
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 25347930
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 112794844
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-ylsulfanyl)acetamide
CID 4608404
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 21008938
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 40652385
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78838634

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 112790575) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSC(C)c2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is QYQHHZAYONYAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14(21-23-16-6-4-5-7-17(16)24-21)28-13-20(25)22-11-10-15-8-9-18(26-2)19(12-15)27-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 112790575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).