6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one

C22H24N4O4 — CID 53065834

IUPAC6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
SMILESCCCn1c(=O)[nH]c2cc(-c3noc(-c4ccc(OCC)c(OCC)c4)n3)ccc21
InChIInChI=1S/C22H24N4O4/c1-4-11-26-17-9-7-14(12-16(17)23-22(26)27)20-24-21(30-25-20)15-8-10-18(28-5-2)19(13-15)29-6-3/h7-10,12-13H,4-6,11H2,1-3H3,(H,23,27)
InChIKeyXWBVUHHMGFSFCP-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.25
Rot. Bonds8

About 6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one

6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one (PubChem CID 53065834) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
PubChem CID53065834
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
SMILESCCCn1c(=O)[nH]c2cc(-c3noc(-c4ccc(OCC)c(OCC)c4)n3)ccc21
InChIInChI=1S/C22H24N4O4/c1-4-11-26-17-9-7-14(12-16(17)23-22(26)27)20-24-21(30-25-20)15-8-10-18(28-5-2)19(13-15)29-6-3/h7-10,12-13H,4-6,11H2,1-3H3,(H,23,27)
InChIKeyXWBVUHHMGFSFCP-UHFFFAOYSA-N
XLogP4.25
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[3-(2-oxo-1-propyl-3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53065842
6-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1H-benzimidazol-2-one
CID 53033621
3-ethyl-6-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-one
CID 53065719
6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53065817
7-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065561
7-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-propyl-1H-quinoxaline-2,3-dione
CID 53065576
7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065581
6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53041999
3-cyclopentyl-6-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-one
CID 53065890
6-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1H-benzimidazol-2-one
CID 53033622
3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281999
N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53065568

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
The IUPAC name of 6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one (CID 53065834) is 6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one is CCCn1c(=O)[nH]c2cc(-c3noc(-c4ccc(OCC)c(OCC)c4)n3)ccc21.
What is the InChIKey of 6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
The InChIKey is XWBVUHHMGFSFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-4-11-26-17-9-7-14(12-16(17)23-22(26)27)20-24-21(30-25-20)15-8-10-18(28-5-2)19(13-15)29-6-3/h7-10,12-13H,4-6,11H2,1-3H3,(H,23,27).
What are the key properties of 6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one has a molecular weight of 408.46 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one is sourced from PubChem (CID 53065834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).