1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide

C25H28ClN5O4 — CID 43932158

IUPAC1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4cc([N+](=O)[O-])ccc4Cl)C3)n2)cc1
InChIInChI=1S/C25H28ClN5O4/c1-25(2,3)18-8-6-16(7-9-18)23-28-22(35-29-23)15-30-12-4-5-17(14-30)24(32)27-21-13-19(31(33)34)10-11-20(21)26/h6-11,13,17H,4-5,12,14-15H2,1-3H3,(H,27,32)
InChIKeyIVBKHRQLEXEPLM-UHFFFAOYSA-N
MW497.98 g/mol
LogP5.45
Rot. Bonds6

About 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide (PubChem CID 43932158) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide
PubChem CID43932158
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4cc([N+](=O)[O-])ccc4Cl)C3)n2)cc1
InChIInChI=1S/C25H28ClN5O4/c1-25(2,3)18-8-6-16(7-9-18)23-28-22(35-29-23)15-30-12-4-5-17(14-30)24(32)27-21-13-19(31(33)34)10-11-20(21)26/h6-11,13,17H,4-5,12,14-15H2,1-3H3,(H,27,32)
InChIKeyIVBKHRQLEXEPLM-UHFFFAOYSA-N
XLogP5.45
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.45
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'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43933853
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43932116
N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38157737
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 38144326
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 43931962
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 43931961
N-[2-(tert-butylcarbamoyl)phenyl]-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932139
N-(5-chloro-2-methylphenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43933294
N-(4-bromo-3-methylphenyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932035
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
CID 43932028
N-(2-methoxy-5-nitrophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929591
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(morpholine-4-carbonyl)phenyl]piperidine-3-carboxamide
CID 43932123

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide (CID 43932158) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide is CC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4cc([N+](=O)[O-])ccc4Cl)C3)n2)cc1.
What is the InChIKey of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is IVBKHRQLEXEPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-25(2,3)18-8-6-16(7-9-18)23-28-22(35-29-23)15-30-12-4-5-17(14-30)24(32)27-21-13-19(31(33)34)10-11-20(21)26/h6-11,13,17H,4-5,12,14-15H2,1-3H3,(H,27,32).
What are the key properties of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide?
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 43932158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).