5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide

C22H22F2N6O4S — CID 162592631

IUPAC5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide
SMILES[H]/N=C/C(=C\N)c1ccc(C(=O)Nc2nc3cc4c(cc3n2CCCOCC)OC(F)(F)C(=O)N4)s1
InChIInChI=1S/C22H22F2N6O4S/c1-2-33-7-3-6-30-15-9-16-14(27-20(32)22(23,24)34-16)8-13(15)28-21(30)29-19(31)18-5-4-17(35-18)12(10-25)11-26/h4-5,8-11,25H,2-3,6-7,26H2,1H3,(H,27,32)(H,28,29,31)/b12-11+,25-10+
InChIKeyLOXPSTLJGLEVGK-CKTWKDMESA-N
MW504.52 g/mol
LogP3.65
Rot. Bonds9

About 5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide

5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide (PubChem CID 162592631) has the molecular formula C22H22F2N6O4S and a molecular weight of 504.52 g/mol. Its IUPAC name is 5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide
PubChem CID162592631
Molecular FormulaC22H22F2N6O4S
Molecular Weight504.52 g/mol
Exact Mass504.14
IUPAC Name5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide
SMILES[H]/N=C/C(=C\N)c1ccc(C(=O)Nc2nc3cc4c(cc3n2CCCOCC)OC(F)(F)C(=O)N4)s1
InChIInChI=1S/C22H22F2N6O4S/c1-2-33-7-3-6-30-15-9-16-14(27-20(32)22(23,24)34-16)8-13(15)28-21(30)29-19(31)18-5-4-17(35-18)12(10-25)11-26/h4-5,8-11,25H,2-3,6-7,26H2,1H3,(H,27,32)(H,28,29,31)/b12-11+,25-10+
InChIKeyLOXPSTLJGLEVGK-CKTWKDMESA-N
XLogP3.65
TPSA144.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide (CID 162592631) is 5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide is [H]/N=C/C(=C\N)c1ccc(C(=O)Nc2nc3cc4c(cc3n2CCCOCC)OC(F)(F)C(=O)N4)s1.
What is the InChIKey of 5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide?
The InChIKey is LOXPSTLJGLEVGK-CKTWKDMESA-N. The full InChI is InChI=1S/C22H22F2N6O4S/c1-2-33-7-3-6-30-15-9-16-14(27-20(32)22(23,24)34-16)8-13(15)28-21(30)29-19(31)18-5-4-17(35-18)12(10-25)11-26/h4-5,8-11,25H,2-3,6-7,26H2,1H3,(H,27,32)(H,28,29,31)/b12-11+,25-10+.
What are the key properties of 5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide?
5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide has a molecular weight of 504.52 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-amino-3-iminoprop-1-en-2-yl]-N-[3-(3-ethoxypropyl)-6,6-difluoro-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 162592631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).