(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride

C22H25ClN4O2 — CID 146061253

IUPAC(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-17-8-10-19(11-9-17)22(27)26-13-5-12-25(14-15-26)16-20-23-21(28-24-20)18-6-3-2-4-7-18;/h2-4,6-11H,5,12-16H2,1H3;1H
InChIKeyAJECTTVNOJPLMY-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.81
Rot. Bonds4

About (4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride

(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 146061253) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is (4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID146061253
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-17-8-10-19(11-9-17)22(27)26-13-5-12-25(14-15-26)16-20-23-21(28-24-20)18-6-3-2-4-7-18;/h2-4,6-11H,5,12-16H2,1H3;1H
InChIKeyAJECTTVNOJPLMY-UHFFFAOYSA-N
XLogP3.81
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061262
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42691953
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42691954
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(4-ethylphenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879635
[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
CID 23760732
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 33028744
(3-fluorophenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879634
3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 4685200
(4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone
CID 53138332
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 120751382
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 42692089

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride (CID 146061253) is (4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride is Cc1ccc(C(=O)N2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1.Cl.
What is the InChIKey of (4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is AJECTTVNOJPLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.ClH/c1-17-8-10-19(11-9-17)22(27)26-13-5-12-25(14-15-26)16-20-23-21(28-24-20)18-6-3-2-4-7-18;/h2-4,6-11H,5,12-16H2,1H3;1H.
What are the key properties of (4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 146061253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).