3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

C13H12ClIN4O — CID 106406837

IUPAC3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2c(CCCl)nc3cc(I)ccc32)no1
InChIInChI=1S/C13H12ClIN4O/c1-8-16-12(18-20-8)7-19-11-3-2-9(15)6-10(11)17-13(19)4-5-14/h2-3,6H,4-5,7H2,1H3
InChIKeyIUEMYWNZOYMIKY-UHFFFAOYSA-N
MW402.62 g/mol
LogP3.16
Rot. Bonds4

About 3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 106406837) has the molecular formula C13H12ClIN4O and a molecular weight of 402.62 g/mol. Its IUPAC name is 3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID106406837
Molecular FormulaC13H12ClIN4O
Molecular Weight402.62 g/mol
Exact Mass401.97
IUPAC Name3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2c(CCCl)nc3cc(I)ccc32)no1
InChIInChI=1S/C13H12ClIN4O/c1-8-16-12(18-20-8)7-19-11-3-2-9(15)6-10(11)17-13(19)4-5-14/h2-3,6H,4-5,7H2,1H3
InChIKeyIUEMYWNZOYMIKY-UHFFFAOYSA-N
XLogP3.16
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[2-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420185
5-iodo-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazol-2-amine
CID 106419713
3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420145
2-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-5-amine
CID 106408016
2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 66081464
1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66079891
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole
CID 114101205
2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
CID 66080253
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 66080868

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 106406837) is 3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(Cn2c(CCCl)nc3cc(I)ccc32)no1.
What is the InChIKey of 3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is IUEMYWNZOYMIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN4O/c1-8-16-12(18-20-8)7-19-11-3-2-9(15)6-10(11)17-13(19)4-5-14/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 402.62 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 106406837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).