2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C22H24N6O5 — CID 46261394

IUPAC2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2noc(N(C)CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1
InChIInChI=1S/C22H24N6O5/c1-25(22-23-21(24-33-22)16-3-9-19(32-2)10-4-16)15-20(29)27-13-11-26(12-14-27)17-5-7-18(8-6-17)28(30)31/h3-10H,11-15H2,1-2H3
InChIKeyBQBVDMLSBJNIOT-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.44
Rot. Bonds7

About 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 46261394) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID46261394
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2noc(N(C)CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1
InChIInChI=1S/C22H24N6O5/c1-25(22-23-21(24-33-22)16-3-9-19(32-2)10-4-16)15-20(29)27-13-11-26(12-14-27)17-5-7-18(8-6-17)28(30)31/h3-10H,11-15H2,1-2H3
InChIKeyBQBVDMLSBJNIOT-UHFFFAOYSA-N
XLogP2.44
TPSA118.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 31544013
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9088254
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46275255
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 50759778
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218
2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 86825172
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158386

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 46261394) is 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is COc1ccc(-c2noc(N(C)CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is BQBVDMLSBJNIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-25(22-23-21(24-33-22)16-3-9-19(32-2)10-4-16)15-20(29)27-13-11-26(12-14-27)17-5-7-18(8-6-17)28(30)31/h3-10H,11-15H2,1-2H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 452.47 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46261394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).