4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile

C23H22N6O5 — CID 66691867

IUPAC4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile
SMILESCOc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2cc(N)c([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C23H22N6O5/c1-14-21(22(26-34-14)16-5-3-4-6-20(16)33-2)23(30)28-9-7-27(8-10-28)18-12-17(25)19(29(31)32)11-15(18)13-24/h3-6,11-12H,7-10,25H2,1-2H3
InChIKeySWVVWESBLLNIIH-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.98
Rot. Bonds5

About 4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile

4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile (PubChem CID 66691867) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile
PubChem CID66691867
Molecular FormulaC23H22N6O5
Molecular Weight462.47 g/mol
Exact Mass462.17
IUPAC Name4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile
SMILESCOc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2cc(N)c([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C23H22N6O5/c1-14-21(22(26-34-14)16-5-3-4-6-20(16)33-2)23(30)28-9-7-27(8-10-28)18-12-17(25)19(29(31)32)11-15(18)13-24/h3-6,11-12H,7-10,25H2,1-2H3
InChIKeySWVVWESBLLNIIH-UHFFFAOYSA-N
XLogP2.98
TPSA151.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile 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

[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 88917690
4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile
CID 174687284
[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 158706809
N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide
CID 66692353
[4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
CID 66576701
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 66835598
[4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 66691893
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2741374
[4-(2-fluorophenyl)piperazin-1-yl]-[5-methyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methanone
CID 66575832
[3-(3-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 66576862
[3-(2-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 66575828
3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7446909

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile (CID 66691867) is 4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile is COc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2cc(N)c([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of 4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile?
The InChIKey is SWVVWESBLLNIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5/c1-14-21(22(26-34-14)16-5-3-4-6-20(16)33-2)23(30)28-9-7-27(8-10-28)18-12-17(25)19(29(31)32)11-15(18)13-24/h3-6,11-12H,7-10,25H2,1-2H3.
What are the key properties of 4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile?
4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile has a molecular weight of 462.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 66691867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).