N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide

C25H24N4O3 — CID 11618795

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(-c4ccno4)cc3)cc2)CCCCC1
InChIInChI=1S/C25H24N4O3/c26-15-17-27-24(31)25(13-2-1-3-14-25)29-23(30)21-10-6-19(7-11-21)18-4-8-20(9-5-18)22-12-16-28-32-22/h4-12,16H,1-3,13-14,17H2,(H,27,31)(H,29,30)
InChIKeyIEMWVIHJZPIGLR-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.08
Rot. Bonds6

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide (PubChem CID 11618795) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide
PubChem CID11618795
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(-c4ccno4)cc3)cc2)CCCCC1
InChIInChI=1S/C25H24N4O3/c26-15-17-27-24(31)25(13-2-1-3-14-25)29-23(30)21-10-6-19(7-11-21)18-4-8-20(9-5-18)22-12-16-28-32-22/h4-12,16H,1-3,13-14,17H2,(H,27,31)(H,29,30)
InChIKeyIEMWVIHJZPIGLR-UHFFFAOYSA-N
XLogP4.08
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide (CID 11618795) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(-c4ccno4)cc3)cc2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide?
The InChIKey is IEMWVIHJZPIGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c26-15-17-27-24(31)25(13-2-1-3-14-25)29-23(30)21-10-6-19(7-11-21)18-4-8-20(9-5-18)22-12-16-28-32-22/h4-12,16H,1-3,13-14,17H2,(H,27,31)(H,29,30).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide has a molecular weight of 428.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1,2-oxazol-5-yl)phenyl]benzamide is sourced from PubChem (CID 11618795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).