2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C21H22N6O4 — CID 1207917

IUPAC2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1OC
InChIInChI=1S/C21H22N6O4/c1-29-16-8-7-13(11-17(16)30-2)9-10-23-18(28)12-27-15-6-4-3-5-14(15)24-21(27)19-20(22)26-31-25-19/h3-8,11H,9-10,12H2,1-2H3,(H2,22,26)(H,23,28)
InChIKeyBJPFAUBYKPJOIX-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.04
Rot. Bonds8

About 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 1207917) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID1207917
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1OC
InChIInChI=1S/C21H22N6O4/c1-29-16-8-7-13(11-17(16)30-2)9-10-23-18(28)12-27-15-6-4-3-5-14(15)24-21(27)19-20(22)26-31-25-19/h3-8,11H,9-10,12H2,1-2H3,(H2,22,26)(H,23,28)
InChIKeyBJPFAUBYKPJOIX-UHFFFAOYSA-N
XLogP2.04
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,4-dimethoxybenzyl)-1-ethyl-1H-benzimidazol-2-amine
CID 937788
(3,4-Dimethoxy-benzyl)-(1,2-dimethyl-1H-benzoimidazol-5-yl)-amine
CID 763669
3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 16195313
4-[1-(5-methoxy-2-methylbenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
CID 971438
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 1205147
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1259819
4-[1-[(3-Methoxyphenyl)methyl]-2-benzimidazolyl]-1,2,5-oxadiazol-3-amine
CID 1506381
N-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1H-benzimidazol-2-amine
CID 3116461
N-{4-[1-(3-methoxybenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl}acetamide
CID 4919603
1-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168289088
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 1077056
N-Benzo[1,3]dioxol-5-ylmethyl-2-{1-[2-(2,6-dimethyl-piperidin-1-yl)-2-oxo-ethyl]-1H-benzoimidazol-2-ylsulfanyl}-acetamide
CID 649715

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 1207917) is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1OC.
What is the InChIKey of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is BJPFAUBYKPJOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-29-16-8-7-13(11-17(16)30-2)9-10-23-18(28)12-27-15-6-4-3-5-14(15)24-21(27)19-20(22)26-31-25-19/h3-8,11H,9-10,12H2,1-2H3,(H2,22,26)(H,23,28).
What are the key properties of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 422.45 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 1207917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).