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

C21H24N4O — CID 51131875

IUPAC5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(CN2CCCN(c3nc(-c4ccccc4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O/c1-17-8-10-18(11-9-17)16-24-12-5-13-25(15-14-24)21-22-20(23-26-21)19-6-3-2-4-7-19/h2-4,6-11H,5,12-16H2,1H3
InChIKeyFARMGSSHXJTCRE-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.76
Rot. Bonds4

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

5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 51131875) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole
PubChem CID51131875
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(CN2CCCN(c3nc(-c4ccccc4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O/c1-17-8-10-18(11-9-17)16-24-12-5-13-25(15-14-24)21-22-20(23-26-21)19-6-3-2-4-7-19/h2-4,6-11H,5,12-16H2,1H3
InChIKeyFARMGSSHXJTCRE-UHFFFAOYSA-N
XLogP3.76
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole (CID 51131875) is 5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole is Cc1ccc(CN2CCCN(c3nc(-c4ccccc4)no3)CC2)cc1.
What is the InChIKey of 5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is FARMGSSHXJTCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-17-8-10-18(11-9-17)16-24-12-5-13-25(15-14-24)21-22-20(23-26-21)19-6-3-2-4-7-19/h2-4,6-11H,5,12-16H2,1H3.
What are the key properties of 5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole?
5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 348.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 51131875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).