N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide

C25H27N3O5 — CID 127051229

IUPACN-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide
SMILESCc1noc(C)c1-c1cc(NC(=O)CCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIInChI=1S/C25H27N3O5/c1-16-24(17(2)33-28-16)19-13-20(25(31)18-9-5-3-6-10-18)15-21(14-19)26-22(29)11-7-4-8-12-23(30)27-32/h3,5-6,9-10,13-15,32H,4,7-8,11-12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyFRCXFPIXQDOLCD-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.58
Rot. Bonds10

About N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide

N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide (PubChem CID 127051229) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide.

Molecular Properties

Compound NameN-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide
PubChem CID127051229
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide
SMILESCc1noc(C)c1-c1cc(NC(=O)CCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIInChI=1S/C25H27N3O5/c1-16-24(17(2)33-28-16)19-13-20(25(31)18-9-5-3-6-10-18)15-21(14-19)26-22(29)11-7-4-8-12-23(30)27-32/h3,5-6,9-10,13-15,32H,4,7-8,11-12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyFRCXFPIXQDOLCD-UHFFFAOYSA-N
XLogP4.58
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide?
The IUPAC name of N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide (CID 127051229) is N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide.
What is the SMILES notation for N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide?
The canonical SMILES for N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide is Cc1noc(C)c1-c1cc(NC(=O)CCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide?
The InChIKey is FRCXFPIXQDOLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-16-24(17(2)33-28-16)19-13-20(25(31)18-9-5-3-6-10-18)15-21(14-19)26-22(29)11-7-4-8-12-23(30)27-32/h3,5-6,9-10,13-15,32H,4,7-8,11-12H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide?
N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide has a molecular weight of 449.51 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 127051229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).