3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole

C25H23N5O3 — CID 46264899

IUPAC3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3ccc(N4CCN(c5ccccc5)CC4)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C25H23N5O3/c1-18-7-9-19(10-8-18)24-26-25(33-27-24)20-11-12-22(23(17-20)30(31)32)29-15-13-28(14-16-29)21-5-3-2-4-6-21/h2-12,17H,13-16H2,1H3
InChIKeyNFHGXNQHEIVJIA-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.95
Rot. Bonds5

About 3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole

3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 46264899) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
PubChem CID46264899
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3ccc(N4CCN(c5ccccc5)CC4)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C25H23N5O3/c1-18-7-9-19(10-8-18)24-26-25(33-27-24)20-11-12-22(23(17-20)30(31)32)29-15-13-28(14-16-29)21-5-3-2-4-6-21/h2-12,17H,13-16H2,1H3
InChIKeyNFHGXNQHEIVJIA-UHFFFAOYSA-N
XLogP4.95
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.95
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-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 46264978
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole
CID 46263717
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
4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine
CID 25256077
5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 71689807
[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 42951993
3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole
CID 46263686
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46265115
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole
CID 46265033

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole (CID 46264899) is 3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3ccc(N4CCN(c5ccccc5)CC4)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is NFHGXNQHEIVJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-18-7-9-19(10-8-18)24-26-25(33-27-24)20-11-12-22(23(17-20)30(31)32)29-15-13-28(14-16-29)21-5-3-2-4-6-21/h2-12,17H,13-16H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 441.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46264899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).