N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide

C23H24N2O4S — CID 46950722

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(C(=O)c3cccs3)cc21)NCCC1=CCCCC1
InChIInChI=1S/C23H24N2O4S/c26-21(24-11-10-16-5-2-1-3-6-16)14-25-18-13-17(23(28)20-7-4-12-30-20)8-9-19(18)29-15-22(25)27/h4-5,7-9,12-13H,1-3,6,10-11,14-15H2,(H,24,26)
InChIKeyOBDGJALTESJWRI-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.71
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide (PubChem CID 46950722) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide
PubChem CID46950722
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(C(=O)c3cccs3)cc21)NCCC1=CCCCC1
InChIInChI=1S/C23H24N2O4S/c26-21(24-11-10-16-5-2-1-3-6-16)14-25-18-13-17(23(28)20-7-4-12-30-20)8-9-19(18)29-15-22(25)27/h4-5,7-9,12-13H,1-3,6,10-11,14-15H2,(H,24,26)
InChIKeyOBDGJALTESJWRI-UHFFFAOYSA-N
XLogP3.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide (CID 46950722) is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide is O=C(CN1C(=O)COc2ccc(C(=O)c3cccs3)cc21)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is OBDGJALTESJWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c26-21(24-11-10-16-5-2-1-3-6-16)14-25-18-13-17(23(28)20-7-4-12-30-20)8-9-19(18)29-15-22(25)27/h4-5,7-9,12-13H,1-3,6,10-11,14-15H2,(H,24,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 424.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 46950722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).