2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C19H17N5O3S — CID 1132903

IUPAC2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1
InChIInChI=1S/C19H17N5O3S/c1-26-14-8-6-13(7-9-14)21-17(25)11-28-19-23-22-18(27-19)10-24-12-20-15-4-2-3-5-16(15)24/h2-9,12H,10-11H2,1H3,(H,21,25)
InChIKeyZOTIMKQYEQWPRQ-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.21
Rot. Bonds7

About 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1132903) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID1132903
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1
InChIInChI=1S/C19H17N5O3S/c1-26-14-8-6-13(7-9-14)21-17(25)11-28-19-23-22-18(27-19)10-24-12-20-15-4-2-3-5-16(15)24/h2-9,12H,10-11H2,1H3,(H,21,25)
InChIKeyZOTIMKQYEQWPRQ-UHFFFAOYSA-N
XLogP3.21
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-2-(2-thiazol-4-ylbenzimidazol-1-yl)acetamide
CID 6618978
2-(2-thiazol-4-ylbenzimidazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 24538043
N-(4-Ethoxy-phenyl)-2-[3-(2-methoxy-ethyl)-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl]-acetamide
CID 644417
2-(5-Benzoimidazol-1-ylmethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 649098
N-(4-methoxyphenyl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetamide
CID 3214193
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 4883153
N-(2-Methoxyphenyl)-2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309180
N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 70685399
N-(2-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 127044806
N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 127044965
[2-(4-Methoxyanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2395493
2-(5-Benzoimidazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,5-diethoxy-phenyl)-acetamide
CID 652343

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 1132903) is 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1.
What is the InChIKey of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is ZOTIMKQYEQWPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-26-14-8-6-13(7-9-14)21-17(25)11-28-19-23-22-18(27-19)10-24-12-20-15-4-2-3-5-16(15)24/h2-9,12H,10-11H2,1H3,(H,21,25).
What are the key properties of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 395.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1132903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).