1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile

C24H25N5O3 — CID 142679783

IUPAC1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CCNCc2cc(-c3ccccc3[N+](=O)[O-])no2)CC1
InChIInChI=1S/C24H25N5O3/c25-18-24(19-6-2-1-3-7-19)10-13-28(14-11-24)15-12-26-17-20-16-22(27-32-20)21-8-4-5-9-23(21)29(30)31/h1-9,16,26H,10-15,17H2
InChIKeyHQVUXMYPVUMDLM-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.90
Rot. Bonds8

About 1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile

1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 142679783) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID142679783
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CCNCc2cc(-c3ccccc3[N+](=O)[O-])no2)CC1
InChIInChI=1S/C24H25N5O3/c25-18-24(19-6-2-1-3-7-19)10-13-28(14-11-24)15-12-26-17-20-16-22(27-32-20)21-8-4-5-9-23(21)29(30)31/h1-9,16,26H,10-15,17H2
InChIKeyHQVUXMYPVUMDLM-UHFFFAOYSA-N
XLogP3.90
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile 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

1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
CID 142679898
1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
CID 142679837
1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile
CID 4058342
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-phenylpiperidine-4-carbonitrile
CID 57122337
5-(benzo[b][1]benzazepin-11-ylmethyl)-3-(2-nitrophenyl)-1,2-oxazole
CID 164624229
N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094
N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
CID 142679571
1-[3-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)propyl]-4-phenylpiperidine-4-carbonitrile
CID 10299367
5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile
CID 119115331
2-(2-nitrophenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 63063657
4-phenyl-1-(3-pyridin-3-ylpropyl)piperidine-4-carbonitrile
CID 91831464
N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658227

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile (CID 142679783) is 1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(CCNCc2cc(-c3ccccc3[N+](=O)[O-])no2)CC1.
What is the InChIKey of 1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is HQVUXMYPVUMDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c25-18-24(19-6-2-1-3-7-19)10-13-28(14-11-24)15-12-26-17-20-16-22(27-32-20)21-8-4-5-9-23(21)29(30)31/h1-9,16,26H,10-15,17H2.
What are the key properties of 1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile?
1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 142679783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).