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

C22H23N7O3 — CID 86885579

IUPAC2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H23N7O3/c1-15(20-25-26-21(32-20)16-7-9-17(10-8-16)29(30)31)27-11-4-12-28(14-13-27)22-23-18-5-2-3-6-19(18)24-22/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,24)
InChIKeyBVZLFWVTWPYBIM-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.79
Rot. Bonds5

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

2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 86885579) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID86885579
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H23N7O3/c1-15(20-25-26-21(32-20)16-7-9-17(10-8-16)29(30)31)27-11-4-12-28(14-13-27)22-23-18-5-2-3-6-19(18)24-22/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,24)
InChIKeyBVZLFWVTWPYBIM-UHFFFAOYSA-N
XLogP3.79
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 86885580
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 86885538
2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8539713
2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole
CID 86892522
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 46614929
2-[4-[1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55470939
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
(2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide
CID 95238276
2-[(1S)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 40939270
2-[1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 17408693
2-(4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 9396200

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 86885579) is 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is CC(c1nnc(-c2ccc([N+](=O)[O-])cc2)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-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is BVZLFWVTWPYBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-15(20-25-26-21(32-20)16-7-9-17(10-8-16)29(30)31)27-11-4-12-28(14-13-27)22-23-18-5-2-3-6-19(18)24-22/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,24).
What are the key properties of 2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 433.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 86885579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).