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

C25H27N5O3 — CID 142679898

IUPAC1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CCCNCc2cc(-c3ccc([N+](=O)[O-])cc3)no2)CC1
InChIInChI=1S/C25H27N5O3/c26-19-25(21-5-2-1-3-6-21)11-15-29(16-12-25)14-4-13-27-18-23-17-24(28-33-23)20-7-9-22(10-8-20)30(31)32/h1-3,5-10,17,27H,4,11-16,18H2
InChIKeyNNQCUHVMNBTERA-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.29
Rot. Bonds9

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

1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 142679898) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID142679898
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CCCNCc2cc(-c3ccc([N+](=O)[O-])cc3)no2)CC1
InChIInChI=1S/C25H27N5O3/c26-19-25(21-5-2-1-3-6-21)11-15-29(16-12-25)14-4-13-27-18-23-17-24(28-33-23)20-7-9-22(10-8-20)30(31)32/h1-3,5-10,17,27H,4,11-16,18H2
InChIKeyNNQCUHVMNBTERA-UHFFFAOYSA-N
XLogP4.29
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.29
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'}

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Related Compounds

1-[2-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methylamino]ethyl]-4-phenylpiperidine-4-carbonitrile
CID 142679783
1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
CID 142679837
1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
CID 142679559
3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine
CID 72544425
3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43768210
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-phenylpiperidine-4-carbonitrile
CID 57122337
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine
CID 142679836
1-[3-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)propyl]-4-phenylpiperidine-4-carbonitrile
CID 10299367
3-(4-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 53357470
3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119108015
4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid
CID 142762721
4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(3-phenylpropyl)piperidin-4-ol
CID 23724014

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile (CID 142679898) is 1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(CCCNCc2cc(-c3ccc([N+](=O)[O-])cc3)no2)CC1.
What is the InChIKey of 1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is NNQCUHVMNBTERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c26-19-25(21-5-2-1-3-6-21)11-15-29(16-12-25)14-4-13-27-18-23-17-24(28-33-23)20-7-9-22(10-8-20)30(31)32/h1-3,5-10,17,27H,4,11-16,18H2.
What are the key properties of 1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 142679898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).