N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde

C25H31N3O3 — CID 143736692

IUPACN-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)c1onc2ccccc12.O=CN1CCCC1.[H][H]
InChIInChI=1S/C20H20N2O2.C5H9NO.H2/c23-20(19-17-8-4-5-9-18(17)22-24-19)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14;7-5-6-3-1-2-4-6;/h4-5,8-14H,1-3,6-7H2,(H,21,23);5H,1-4H2;1H
InChIKeyKELGAGLRYDJSAT-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.61
Rot. Bonds4

About N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde

N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde (PubChem CID 143736692) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde
PubChem CID143736692
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)c1onc2ccccc12.O=CN1CCCC1.[H][H]
InChIInChI=1S/C20H20N2O2.C5H9NO.H2/c23-20(19-17-8-4-5-9-18(17)22-24-19)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14;7-5-6-3-1-2-4-6;/h4-5,8-14H,1-3,6-7H2,(H,21,23);5H,1-4H2;1H
InChIKeyKELGAGLRYDJSAT-UHFFFAOYSA-N
XLogP5.61
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde?
The IUPAC name of N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde (CID 143736692) is N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde?
The canonical SMILES for N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde is O=C(Nc1ccc(C2CCCCC2)cc1)c1onc2ccccc12.O=CN1CCCC1.[H][H].
What is the InChIKey of N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde?
The InChIKey is KELGAGLRYDJSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2.C5H9NO.H2/c23-20(19-17-8-4-5-9-18(17)22-24-19)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14;7-5-6-3-1-2-4-6;/h4-5,8-14H,1-3,6-7H2,(H,21,23);5H,1-4H2;1H.
What are the key properties of N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde?
N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde has a molecular weight of 421.54 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-2,1-benzoxazole-3-carboxamide;molecular hydrogen;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 143736692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).