5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride

C15H21ClN4O — CID 119906013

IUPAC5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cccc(-c2noc(CN3CCCNCC3)n2)c1.Cl
InChIInChI=1S/C15H20N4O.ClH/c1-12-4-2-5-13(10-12)15-17-14(20-18-15)11-19-8-3-6-16-7-9-19;/h2,4-5,10,16H,3,6-9,11H2,1H3;1H
InChIKeyIAKVDQJEYLWFOH-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.26
Rot. Bonds3

About 5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride

5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 119906013) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID119906013
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cccc(-c2noc(CN3CCCNCC3)n2)c1.Cl
InChIInChI=1S/C15H20N4O.ClH/c1-12-4-2-5-13(10-12)15-17-14(20-18-15)11-19-8-3-6-16-7-9-19;/h2,4-5,10,16H,3,6-9,11H2,1H3;1H
InChIKeyIAKVDQJEYLWFOH-UHFFFAOYSA-N
XLogP2.26
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906393
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 36925300
4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810164
5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole
CID 55119290
3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 47028787
5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 43162484
3-(3-methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 2997220
(4-fluorophenyl)-[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 36954997
5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120757172
(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-amine
CID 95228881
3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 36943087

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride (CID 119906013) is 5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride is Cc1cccc(-c2noc(CN3CCCNCC3)n2)c1.Cl.
What is the InChIKey of 5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is IAKVDQJEYLWFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.ClH/c1-12-4-2-5-13(10-12)15-17-14(20-18-15)11-19-8-3-6-16-7-9-19;/h2,4-5,10,16H,3,6-9,11H2,1H3;1H.
What are the key properties of 5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride?
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 119906013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).