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

C14H18ClN5O3 — CID 119906393

IUPAC5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(-c2noc(CN3CCCNCC3)n2)c1
InChIInChI=1S/C14H17N5O3.ClH/c20-19(21)12-4-1-3-11(9-12)14-16-13(22-17-14)10-18-7-2-5-15-6-8-18;/h1,3-4,9,15H,2,5-8,10H2;1H
InChIKeyFLRUOYKQMFFTNL-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.86
Rot. Bonds4

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

5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 119906393) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID119906393
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(-c2noc(CN3CCCNCC3)n2)c1
InChIInChI=1S/C14H17N5O3.ClH/c20-19(21)12-4-1-3-11(9-12)14-16-13(22-17-14)10-18-7-2-5-15-6-8-18;/h1,3-4,9,15H,2,5-8,10H2;1H
InChIKeyFLRUOYKQMFFTNL-UHFFFAOYSA-N
XLogP1.86
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906013
5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342700
3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55626475
5-[(4-benzylsulfonylpiperazin-1-yl)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625629
5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625614
5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55626696
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-[1-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 110923448
5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 43162484
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46407018

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride (CID 119906393) is 5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride is Cl.O=[N+]([O-])c1cccc(-c2noc(CN3CCCNCC3)n2)c1.
What is the InChIKey of 5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is FLRUOYKQMFFTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3.ClH/c20-19(21)12-4-1-3-11(9-12)14-16-13(22-17-14)10-18-7-2-5-15-6-8-18;/h1,3-4,9,15H,2,5-8,10H2;1H.
What are the key properties of 5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride?
5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 339.78 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 119906393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).