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

C21H21ClN6O — CID 86885567

IUPAC5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CN3CCCN(c4nc5ccccc5[nH]4)CC3)n2)cc1
InChIInChI=1S/C21H21ClN6O/c22-16-8-6-15(7-9-16)20-25-19(29-26-20)14-27-10-3-11-28(13-12-27)21-23-17-4-1-2-5-18(17)24-21/h1-2,4-9H,3,10-14H2,(H,23,24)
InChIKeyKKVAIQVOFFGBEY-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.98
Rot. Bonds4

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

5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 86885567) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
PubChem CID86885567
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CN3CCCN(c4nc5ccccc5[nH]4)CC3)n2)cc1
InChIInChI=1S/C21H21ClN6O/c22-16-8-6-15(7-9-16)20-25-19(29-26-20)14-27-10-3-11-28(13-12-27)21-23-17-4-1-2-5-18(17)24-21/h1-2,4-9H,3,10-14H2,(H,23,24)
InChIKeyKKVAIQVOFFGBEY-UHFFFAOYSA-N
XLogP3.98
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572
5-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 133455374
4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile
CID 133310452
4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole
CID 86903257
3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 27122901
2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine
CID 120728336
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682
3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 42530638
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 53148666
[3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752611
2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one
CID 168553356
2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole
CID 63392230

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (CID 86885567) is 5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is Clc1ccc(-c2noc(CN3CCCN(c4nc5ccccc5[nH]4)CC3)n2)cc1.
What is the InChIKey of 5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is KKVAIQVOFFGBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c22-16-8-6-15(7-9-16)20-25-19(29-26-20)14-27-10-3-11-28(13-12-27)21-23-17-4-1-2-5-18(17)24-21/h1-2,4-9H,3,10-14H2,(H,23,24).
What are the key properties of 5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 408.89 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 86885567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).