[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone

C25H28N6O2 — CID 86901638

IUPAC[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
SMILESCC(C)(C)c1noc(-c2ccccc2C(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)n1
InChIInChI=1S/C25H28N6O2/c1-25(2,3)23-28-21(33-29-23)17-9-4-5-10-18(17)22(32)30-13-8-14-31(16-15-30)24-26-19-11-6-7-12-20(19)27-24/h4-7,9-12H,8,13-16H2,1-3H3,(H,26,27)
InChIKeyXJFZZYBEIPQFIB-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.26
Rot. Bonds3

About [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone

[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone (PubChem CID 86901638) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
PubChem CID86901638
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
SMILESCC(C)(C)c1noc(-c2ccccc2C(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)n1
InChIInChI=1S/C25H28N6O2/c1-25(2,3)23-28-21(33-29-23)17-9-4-5-10-18(17)22(32)30-13-8-14-31(16-15-30)24-26-19-11-6-7-12-20(19)27-24/h4-7,9-12H,8,13-16H2,1-3H3,(H,26,27)
InChIKeyXJFZZYBEIPQFIB-UHFFFAOYSA-N
XLogP4.26
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 86885094
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 133282698
1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119791
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 139012091
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 71910755
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
CID 86949207
4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one
CID 126813985

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone (CID 86901638) is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone is CC(C)(C)c1noc(-c2ccccc2C(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)n1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The InChIKey is XJFZZYBEIPQFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-25(2,3)23-28-21(33-29-23)17-9-4-5-10-18(17)22(32)30-13-8-14-31(16-15-30)24-26-19-11-6-7-12-20(19)27-24/h4-7,9-12H,8,13-16H2,1-3H3,(H,26,27).
What are the key properties of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone has a molecular weight of 444.54 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 86901638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).