N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide

C20H26N4O4 — CID 90488582

IUPACN-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
SMILESCCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)C1CCCC1
InChIInChI=1S/C20H26N4O4/c1-2-3-13-23(20(25)16-6-4-5-7-16)14-12-18-21-19(22-28-18)15-8-10-17(11-9-15)24(26)27/h8-11,16H,2-7,12-14H2,1H3
InChIKeyWXIWFMYNPIORFQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.01
Rot. Bonds9

About N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide

N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide (PubChem CID 90488582) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
PubChem CID90488582
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC NameN-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
SMILESCCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)C1CCCC1
InChIInChI=1S/C20H26N4O4/c1-2-3-13-23(20(25)16-6-4-5-7-16)14-12-18-21-19(22-28-18)15-8-10-17(11-9-15)24(26)27/h8-11,16H,2-7,12-14H2,1H3
InChIKeyWXIWFMYNPIORFQ-UHFFFAOYSA-N
XLogP4.01
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
CID 91635629
N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 90488573
N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propylacetamide
CID 90488564
5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 87012419
N-benzyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 83288981
N-cyclohexyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 8836075
N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288442
1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol
CID 111332122
N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanecarboxamide
CID 6464149
N-benzyl-N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 46129149
2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 174698707
N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide
CID 83281668

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide?
The IUPAC name of N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide (CID 90488582) is N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide?
The canonical SMILES for N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide is CCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)C1CCCC1.
What is the InChIKey of N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide?
The InChIKey is WXIWFMYNPIORFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-2-3-13-23(20(25)16-6-4-5-7-16)14-12-18-21-19(22-28-18)15-8-10-17(11-9-15)24(26)27/h8-11,16H,2-7,12-14H2,1H3.
What are the key properties of N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide?
N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide has a molecular weight of 386.45 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide is sourced from PubChem (CID 90488582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).