2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide

C20H22N2O2 — CID 23724049

IUPAC2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide
SMILESC#CCN(CC=C)C(=O)c1ccc2nc(C3CCCCC3)oc2c1
InChIInChI=1S/C20H22N2O2/c1-3-12-22(13-4-2)20(23)16-10-11-17-18(14-16)24-19(21-17)15-8-6-5-7-9-15/h1,4,10-11,14-15H,2,5-9,12-13H2
InChIKeyGHRDIJDCHNCZRT-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.14
Rot. Bonds5

About 2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide

2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide (PubChem CID 23724049) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide
PubChem CID23724049
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide
SMILESC#CCN(CC=C)C(=O)c1ccc2nc(C3CCCCC3)oc2c1
InChIInChI=1S/C20H22N2O2/c1-3-12-22(13-4-2)20(23)16-10-11-17-18(14-16)24-19(21-17)15-8-6-5-7-9-15/h1,4,10-11,14-15H,2,5-9,12-13H2
InChIKeyGHRDIJDCHNCZRT-UHFFFAOYSA-N
XLogP4.14
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide (CID 23724049) is 2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide is C#CCN(CC=C)C(=O)c1ccc2nc(C3CCCCC3)oc2c1.
What is the InChIKey of 2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide?
The InChIKey is GHRDIJDCHNCZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-12-22(13-4-2)20(23)16-10-11-17-18(14-16)24-19(21-17)15-8-6-5-7-9-15/h1,4,10-11,14-15H,2,5-9,12-13H2.
What are the key properties of 2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide?
2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-prop-2-enyl-N-prop-2-ynyl-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 23724049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).