6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide

C22H25N5O4 — CID 42792330

IUPAC6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide
SMILESNCCCCCC(=O)NC(Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C22H25N5O4/c23-13-6-2-5-12-20(28)24-19(14-16-8-3-1-4-9-16)22-25-21(26-31-22)17-10-7-11-18(15-17)27(29)30/h1,3-4,7-11,15,19H,2,5-6,12-14,23H2,(H,24,28)
InChIKeyDIXZUBLDSWTUJQ-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.56
Rot. Bonds11

About 6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide

6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide (PubChem CID 42792330) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide
PubChem CID42792330
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide
SMILESNCCCCCC(=O)NC(Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C22H25N5O4/c23-13-6-2-5-12-20(28)24-19(14-16-8-3-1-4-9-16)22-25-21(26-31-22)17-10-7-11-18(15-17)27(29)30/h1,3-4,7-11,15,19H,2,5-6,12-14,23H2,(H,24,28)
InChIKeyDIXZUBLDSWTUJQ-UHFFFAOYSA-N
XLogP3.56
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

2-(4-fluorophenyl)-N-[(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]acetamide
CID 97038139
7-amino-N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]heptanamide
CID 119817246
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
N-[1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylpropanamide
CID 83284501
3-cyclopentyl-N-[2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 42883827
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103832310
2-(4-chlorophenoxy)-N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]acetamide
CID 93117442
6-amino-N-(1,2-diphenylethyl)hexanamide
CID 42792343
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
CID 42797778
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-2-phenoxyacetamide
CID 42797745
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide?
The IUPAC name of 6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide (CID 42792330) is 6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide.
What is the SMILES notation for 6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide?
The canonical SMILES for 6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide is NCCCCCC(=O)NC(Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide?
The InChIKey is DIXZUBLDSWTUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c23-13-6-2-5-12-20(28)24-19(14-16-8-3-1-4-9-16)22-25-21(26-31-22)17-10-7-11-18(15-17)27(29)30/h1,3-4,7-11,15,19H,2,5-6,12-14,23H2,(H,24,28).
What are the key properties of 6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide?
6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide has a molecular weight of 423.47 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide is sourced from PubChem (CID 42792330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).