2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole

C22H23ClN6O — CID 86885580

IUPAC2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2cccc(Cl)c2)o1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H23ClN6O/c1-15(20-26-27-21(30-20)16-6-4-7-17(23)14-16)28-10-5-11-29(13-12-28)22-24-18-8-2-3-9-19(18)25-22/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,24,25)
InChIKeyWRSNDFQZQANMLX-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.54
Rot. Bonds4

About 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole

2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole (PubChem CID 86885580) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole
PubChem CID86885580
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2cccc(Cl)c2)o1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H23ClN6O/c1-15(20-26-27-21(30-20)16-6-4-7-17(23)14-16)28-10-5-11-29(13-12-28)22-24-18-8-2-3-9-19(18)25-22/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,24,25)
InChIKeyWRSNDFQZQANMLX-UHFFFAOYSA-N
XLogP4.54
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86885579
2-(3-chlorophenyl)-5-[(1S)-1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 31308998
2-(3-chlorophenyl)-5-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 31308994
2-(3-chlorophenyl)-5-[(1S)-1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 8620018
2-(3-chlorophenyl)-5-[1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 51225270
2-(3-chlorophenyl)-5-[(1R)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 8596494
(2R,6S)-4-[(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2,6-dimethylmorpholine
CID 29241115
2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole
CID 86892522
4-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-methylmorpholine
CID 51294713
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 86885539
2-(3-methylphenyl)-5-[1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 17396975
2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 86936903

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole (CID 86885580) is 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole is CC(c1nnc(-c2cccc(Cl)c2)o1)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole?
The InChIKey is WRSNDFQZQANMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-15(20-26-27-21(30-20)16-6-4-7-17(23)14-16)28-10-5-11-29(13-12-28)22-24-18-8-2-3-9-19(18)25-22/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,24,25).
What are the key properties of 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole?
2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole has a molecular weight of 422.92 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 86885580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).