[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

C23H25N5O4 — CID 30803811

IUPAC[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCN(Cc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)cc1
InChIInChI=1S/C23H25N5O4/c1-16(2)17-3-5-19(6-4-17)23(29)27-13-11-26(12-14-27)15-21-24-25-22(32-21)18-7-9-20(10-8-18)28(30)31/h3-10,16H,11-15H2,1-2H3
InChIKeyBATSTVVVAVORED-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.73
Rot. Bonds6

About [4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 30803811) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is [4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID30803811
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCN(Cc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)cc1
InChIInChI=1S/C23H25N5O4/c1-16(2)17-3-5-19(6-4-17)23(29)27-13-11-26(12-14-27)15-21-24-25-22(32-21)18-7-9-20(10-8-18)28(30)31/h3-10,16H,11-15H2,1-2H3
InChIKeyBATSTVVVAVORED-UHFFFAOYSA-N
XLogP3.73
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.73
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

[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 30803824
(4-fluorophenyl)-[4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone
CID 33218328
2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 31872518
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42691953
N-(2-methoxyethyl)-2-[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 55432550
N-(2-ethylphenyl)-2-[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 55364718
2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 4969248
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 95751871
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 120752137
(3-methylphenyl)-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 110395665

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (CID 30803811) is [4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is CC(C)c1ccc(C(=O)N2CCN(Cc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)cc1.
What is the InChIKey of [4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is BATSTVVVAVORED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-16(2)17-3-5-19(6-4-17)23(29)27-13-11-26(12-14-27)15-21-24-25-22(32-21)18-7-9-20(10-8-18)28(30)31/h3-10,16H,11-15H2,1-2H3.
What are the key properties of [4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 435.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 30803811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).