9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine

C23H25BrN4O2S — CID 71597229

IUPAC9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine
SMILES[H]/N=C1\Sc2cc(Br)ccc2C2=NCC3(CCN(OCc4ccc(OC)cc4)CC3)CN21
InChIInChI=1S/C23H25BrN4O2S/c1-29-18-5-2-16(3-6-18)13-30-27-10-8-23(9-11-27)14-26-21-19-7-4-17(24)12-20(19)31-22(25)28(21)15-23/h2-7,12,25H,8-11,13-15H2,1H3/b25-22-
InChIKeyBNOGVXMCEBXLTG-LVWGJNHUSA-N
MW501.45 g/mol
LogP4.77
Rot. Bonds4

About 9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine

9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine (PubChem CID 71597229) has the molecular formula C23H25BrN4O2S and a molecular weight of 501.45 g/mol. Its IUPAC name is 9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine.

Molecular Properties

Compound Name9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine
PubChem CID71597229
Molecular FormulaC23H25BrN4O2S
Molecular Weight501.45 g/mol
Exact Mass500.09
IUPAC Name9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine
SMILES[H]/N=C1\Sc2cc(Br)ccc2C2=NCC3(CCN(OCc4ccc(OC)cc4)CC3)CN21
InChIInChI=1S/C23H25BrN4O2S/c1-29-18-5-2-16(3-6-18)13-30-27-10-8-23(9-11-27)14-26-21-19-7-4-17(24)12-20(19)31-22(25)28(21)15-23/h2-7,12,25H,8-11,13-15H2,1H3/b25-22-
InChIKeyBNOGVXMCEBXLTG-LVWGJNHUSA-N
XLogP4.77
TPSA61.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine?
The IUPAC name of 9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine (CID 71597229) is 9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine.
What is the SMILES notation for 9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine?
The canonical SMILES for 9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine is [H]/N=C1\Sc2cc(Br)ccc2C2=NCC3(CCN(OCc4ccc(OC)cc4)CC3)CN21.
What is the InChIKey of 9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine?
The InChIKey is BNOGVXMCEBXLTG-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H25BrN4O2S/c1-29-18-5-2-16(3-6-18)13-30-27-10-8-23(9-11-27)14-26-21-19-7-4-17(24)12-20(19)31-22(25)28(21)15-23/h2-7,12,25H,8-11,13-15H2,1H3/b25-22-.
What are the key properties of 9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine?
9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine has a molecular weight of 501.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1'-[(4-methoxyphenyl)methoxy]spiro[2,4-dihydropyrimido[1,2-c][1,3]benzothiazine-3,4'-piperidine]-6-imine is sourced from PubChem (CID 71597229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).