3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide

C18H24N6O4 — CID 30704161

IUPAC3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide
SMILESCC(C)c1noc(CN2CCN(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C18H24N6O4/c1-12(2)18-20-16(28-21-18)11-23-7-5-22(6-8-23)10-14-4-3-13(17(19)25)9-15(14)24(26)27/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,19,25)
InChIKeyGTLGBHZSGQZDDV-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.52
Rot. Bonds7

About 3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide

3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide (PubChem CID 30704161) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide
PubChem CID30704161
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide
SMILESCC(C)c1noc(CN2CCN(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C18H24N6O4/c1-12(2)18-20-16(28-21-18)11-23-7-5-22(6-8-23)10-14-4-3-13(17(19)25)9-15(14)24(26)27/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,19,25)
InChIKeyGTLGBHZSGQZDDV-UHFFFAOYSA-N
XLogP1.52
TPSA131.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 33439623
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34703839
3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide
CID 95903682
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 34684487
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
4-ethyl-3-nitrobenzamide
CID 57169483
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide
CID 37447538
4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969607
3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide
CID 37068508

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of 3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide (CID 30704161) is 3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for 3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide is CC(C)c1noc(CN2CCN(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is GTLGBHZSGQZDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-12(2)18-20-16(28-21-18)11-23-7-5-22(6-8-23)10-14-4-3-13(17(19)25)9-15(14)24(26)27/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,19,25).
What are the key properties of 3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide?
3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 388.43 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 30704161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).