N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide

C20H22N4O3S — CID 24681484

IUPACN-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCCOc1ccc2nc(SCCC(=O)NC(=O)NCc3ccccc3)[nH]c2c1
InChIInChI=1S/C20H22N4O3S/c1-2-27-15-8-9-16-17(12-15)23-20(22-16)28-11-10-18(25)24-19(26)21-13-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,22,23)(H2,21,24,25,26)
InChIKeyWORHEVPCYDVVNR-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.47
Rot. Bonds8

About N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide

N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (PubChem CID 24681484) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
PubChem CID24681484
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCCOc1ccc2nc(SCCC(=O)NC(=O)NCc3ccccc3)[nH]c2c1
InChIInChI=1S/C20H22N4O3S/c1-2-27-15-8-9-16-17(12-15)23-20(22-16)28-11-10-18(25)24-19(26)21-13-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,22,23)(H2,21,24,25,26)
InChIKeyWORHEVPCYDVVNR-UHFFFAOYSA-N
XLogP3.47
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 616694
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 55482246
5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]pentanehydrazide
CID 63582635
N-(1-benzylpyrrolidin-3-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 24576550
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 43187638
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid
CID 6931602
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 37314683
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
N-benzyl-4-[1-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzamide
CID 89433796
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 46629807

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (CID 24681484) is N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide is CCOc1ccc2nc(SCCC(=O)NC(=O)NCc3ccccc3)[nH]c2c1.
What is the InChIKey of N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The InChIKey is WORHEVPCYDVVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-2-27-15-8-9-16-17(12-15)23-20(22-16)28-11-10-18(25)24-19(26)21-13-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,22,23)(H2,21,24,25,26).
What are the key properties of N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide has a molecular weight of 398.49 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 24681484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).