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

C21H23ClN4O — CID 42530638

IUPAC3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1N1CCCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C21H23ClN4O/c1-16-6-2-3-9-19(16)26-11-5-10-25(12-13-26)15-20-23-21(24-27-20)17-7-4-8-18(22)14-17/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyRLDNQLFFANXMCN-UHFFFAOYSA-N
MW382.90 g/mol
LogP4.41
Rot. Bonds4

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

3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 42530638) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID42530638
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1N1CCCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C21H23ClN4O/c1-16-6-2-3-9-19(16)26-11-5-10-25(12-13-26)15-20-23-21(24-27-20)17-7-4-8-18(22)14-17/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyRLDNQLFFANXMCN-UHFFFAOYSA-N
XLogP4.41
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953
[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 43934272
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 46923473
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923283
3-(3-chlorophenyl)-5-[[(3R)-3-phenylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 29084359
2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 27156351
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929175
[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 52677697
5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 124751901
3-(3-methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 2997220

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 42530638) is 3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccccc1N1CCCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is RLDNQLFFANXMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-16-6-2-3-9-19(16)26-11-5-10-25(12-13-26)15-20-23-21(24-27-20)17-7-4-8-18(22)14-17/h2-4,6-9,14H,5,10-13,15H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 382.90 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42530638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).