N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide

C23H25N5O7 — CID 155552157

IUPACN-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide
SMILESCOc1ccc(N(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)C(=O)CCCCCC(=O)NO)cc1
InChIInChI=1S/C23H25N5O7/c1-34-19-13-11-17(12-14-19)27(22(30)6-4-2-3-5-21(29)25-31)15-20-24-23(35-26-20)16-7-9-18(10-8-16)28(32)33/h7-14,31H,2-6,15H2,1H3,(H,25,29)
InChIKeyTXIBORCMEKKHJT-UHFFFAOYSA-N
MW483.48 g/mol
LogP3.64
Rot. Bonds12

About N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide

N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide (PubChem CID 155552157) has the molecular formula C23H25N5O7 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide.

Molecular Properties

Compound NameN-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide
PubChem CID155552157
Molecular FormulaC23H25N5O7
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC NameN-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide
SMILESCOc1ccc(N(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)C(=O)CCCCCC(=O)NO)cc1
InChIInChI=1S/C23H25N5O7/c1-34-19-13-11-17(12-14-19)27(22(30)6-4-2-3-5-21(29)25-31)15-20-24-23(35-26-20)16-7-9-18(10-8-16)28(32)33/h7-14,31H,2-6,15H2,1H3,(H,25,29)
InChIKeyTXIBORCMEKKHJT-UHFFFAOYSA-N
XLogP3.64
TPSA160.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide?
The IUPAC name of N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide (CID 155552157) is N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide.
What is the SMILES notation for N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide?
The canonical SMILES for N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide is COc1ccc(N(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)C(=O)CCCCCC(=O)NO)cc1.
What is the InChIKey of N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide?
The InChIKey is TXIBORCMEKKHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O7/c1-34-19-13-11-17(12-14-19)27(22(30)6-4-2-3-5-21(29)25-31)15-20-24-23(35-26-20)16-7-9-18(10-8-16)28(32)33/h7-14,31H,2-6,15H2,1H3,(H,25,29).
What are the key properties of N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide?
N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide has a molecular weight of 483.48 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N'-(4-methoxyphenyl)-N'-[[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]heptanediamide is sourced from PubChem (CID 155552157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).