N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride

C16H21ClN6O4 — CID 120959628

IUPACN-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C16H20N6O4.ClH/c1-10(18-15(23)11-4-3-5-12(8-11)22(24)25)16-19-14(20-26-16)13-9-17-6-7-21(13)2;/h3-5,8,10,13,17H,6-7,9H2,1-2H3,(H,18,23);1H
InChIKeyLBFWPTCWCJCCGZ-UHFFFAOYSA-N
MW396.84 g/mol
LogP1.47
Rot. Bonds5

About N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride

N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride (PubChem CID 120959628) has the molecular formula C16H21ClN6O4 and a molecular weight of 396.84 g/mol. Its IUPAC name is N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride
PubChem CID120959628
Molecular FormulaC16H21ClN6O4
Molecular Weight396.84 g/mol
Exact Mass396.13
IUPAC NameN-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C16H20N6O4.ClH/c1-10(18-15(23)11-4-3-5-12(8-11)22(24)25)16-19-14(20-26-16)13-9-17-6-7-21(13)2;/h3-5,8,10,13,17H,6-7,9H2,1-2H3,(H,18,23);1H
InChIKeyLBFWPTCWCJCCGZ-UHFFFAOYSA-N
XLogP1.47
TPSA126.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;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

3-methyl-N-[2-methyl-1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propyl]benzamide;hydrochloride
CID 120959638
3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole
CID 120960309
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole
CID 120957256
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83286859
1-[3-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone
CID 120957096
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961518
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 120959377
5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958508
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961519
N-[2-methyl-1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propyl]pyridine-2-carboxamide;hydrochloride
CID 120956291
N-methyl-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzamide
CID 120956116
N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120957693

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride (CID 120959628) is N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride is CC(NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(C2CNCCN2C)no1.Cl.
What is the InChIKey of N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride?
The InChIKey is LBFWPTCWCJCCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4.ClH/c1-10(18-15(23)11-4-3-5-12(8-11)22(24)25)16-19-14(20-26-16)13-9-17-6-7-21(13)2;/h3-5,8,10,13,17H,6-7,9H2,1-2H3,(H,18,23);1H.
What are the key properties of N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride?
N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride has a molecular weight of 396.84 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120959628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).