N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide

C23H24FN5O4 — CID 19959172

IUPACN-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccc(F)cc2)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C23H24FN5O4/c24-19-5-1-17(2-6-19)15-28-13-10-16(11-14-28)9-12-25-22(30)23-26-21(27-33-23)18-3-7-20(8-4-18)29(31)32/h1-8,16H,9-15H2,(H,25,30)
InChIKeyMAGSTXJUIKTLMR-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.82
Rot. Bonds8

About N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide

N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 19959172) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID19959172
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC NameN-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccc(F)cc2)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C23H24FN5O4/c24-19-5-1-17(2-6-19)15-28-13-10-16(11-14-28)9-12-25-22(30)23-26-21(27-33-23)18-3-7-20(8-4-18)29(31)32/h1-8,16H,9-15H2,(H,25,30)
InChIKeyMAGSTXJUIKTLMR-UHFFFAOYSA-N
XLogP3.82
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
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'}

Analyze N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide 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

N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid
CID 67703749
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828013
N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 67703736
N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
CID 19959136
3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083619
3-(4-fluorophenyl)-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 42581866
N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
CID 19959265
3-(4-fluorophenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083922
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
CID 67703794
4-fluoro-N-(4-fluorophenyl)-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46051946
3-(4-fluorophenyl)-5-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 19324670
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104933

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide (CID 19959172) is N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCCC1CCN(Cc2ccc(F)cc2)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is MAGSTXJUIKTLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4/c24-19-5-1-17(2-6-19)15-28-13-10-16(11-14-28)9-12-25-22(30)23-26-21(27-33-23)18-3-7-20(8-4-18)29(31)32/h1-8,16H,9-15H2,(H,25,30).
What are the key properties of N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 19959172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).