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

C21H19Cl2N5O4 — CID 38157737

IUPACN-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H19Cl2N5O4/c22-15-3-1-13(2-4-15)20-25-19(32-26-20)12-27-9-7-14(8-10-27)21(29)24-18-11-16(28(30)31)5-6-17(18)23/h1-6,11,14H,7-10,12H2,(H,24,29)
InChIKeyCVHJUVUTLXWWCY-UHFFFAOYSA-N
MW476.32 g/mol
LogP4.80
Rot. Bonds6

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

N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 38157737) has the molecular formula C21H19Cl2N5O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
PubChem CID38157737
Molecular FormulaC21H19Cl2N5O4
Molecular Weight476.32 g/mol
Exact Mass475.08
IUPAC NameN-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H19Cl2N5O4/c22-15-3-1-13(2-4-15)20-25-19(32-26-20)12-27-9-7-14(8-10-27)21(29)24-18-11-16(28(30)31)5-6-17(18)23/h1-6,11,14H,7-10,12H2,(H,24,29)
InChIKeyCVHJUVUTLXWWCY-UHFFFAOYSA-N
XLogP4.80
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 54.80
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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-chloro-5-nitrophenyl)piperidine-3-carboxamide
CID 43932158
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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38157005
N-(2-chloro-5-nitrophenyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43933853
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 38157294
N-(2,4-dichlorophenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38149119
methyl 4-chloro-3-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 38115267
N-(4-bromophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38157029
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 38157257
N-(2-methoxy-5-nitrophenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140179
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 38155610
N-(2-methoxy-5-nitrophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38137799

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (CID 38157737) is N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The InChIKey is CVHJUVUTLXWWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4/c22-15-3-1-13(2-4-15)20-25-19(32-26-20)12-27-9-7-14(8-10-27)21(29)24-18-11-16(28(30)31)5-6-17(18)23/h1-6,11,14H,7-10,12H2,(H,24,29).
What are the key properties of N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 476.32 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 38157737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).