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

C16H21N5O3 — CID 46265033

IUPAC5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(-c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H21N5O3/c1-3-4-15-17-16(24-18-15)12-5-6-13(14(11-12)21(22)23)20-9-7-19(2)8-10-20/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeySIIZHEIXIALHPE-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.35
Rot. Bonds5

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

5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 46265033) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole
PubChem CID46265033
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(-c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H21N5O3/c1-3-4-15-17-16(24-18-15)12-5-6-13(14(11-12)21(22)23)20-9-7-19(2)8-10-20/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeySIIZHEIXIALHPE-UHFFFAOYSA-N
XLogP2.35
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
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

5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46265115
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867542
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline
CID 46265020
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 54924496
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 46264978

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole (CID 46265033) is 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(-c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is SIIZHEIXIALHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-3-4-15-17-16(24-18-15)12-5-6-13(14(11-12)21(22)23)20-9-7-19(2)8-10-20/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole?
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 331.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 46265033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).