3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole

C14H17N5O3 — CID 120957256

IUPAC3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(Cc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H17N5O3/c1-18-6-5-15-9-12(18)14-16-13(22-17-14)8-10-3-2-4-11(7-10)19(20)21/h2-4,7,12,15H,5-6,8-9H2,1H3
InChIKeyPMACNVHCGYGAIU-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.14
Rot. Bonds4

About 3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole

3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 120957256) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole
PubChem CID120957256
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(Cc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H17N5O3/c1-18-6-5-15-9-12(18)14-16-13(22-17-14)8-10-3-2-4-11(7-10)19(20)21/h2-4,7,12,15H,5-6,8-9H2,1H3
InChIKeyPMACNVHCGYGAIU-UHFFFAOYSA-N
XLogP1.14
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.14
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'}

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Related Compounds

3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 120959377
N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120957693
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961519
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961518
N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride
CID 120959628
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959419
5-[(2-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960648
5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957597
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
CID 120961396
5-[2-(3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957592
5-[(3-fluorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959053

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole (CID 120957256) is 3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole is CN1CCNCC1c1noc(Cc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is PMACNVHCGYGAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-18-6-5-15-9-12(18)14-16-13(22-17-14)8-10-3-2-4-11(7-10)19(20)21/h2-4,7,12,15H,5-6,8-9H2,1H3.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole?
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 303.32 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 120957256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).