N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide

C19H20BrN3O2S2 — CID 126715754

IUPACN-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC1(C)CC2CSC(NC(=O)c3ccccc3)=NC2(c2nc(Br)cs2)CO1
InChIInChI=1S/C19H20BrN3O2S2/c1-18(2)8-13-9-27-17(22-15(24)12-6-4-3-5-7-12)23-19(13,11-25-18)16-21-14(20)10-26-16/h3-7,10,13H,8-9,11H2,1-2H3,(H,22,23,24)
InChIKeyFDPKQBMDMBNZJE-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.45
Rot. Bonds2

About N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide

N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 126715754) has the molecular formula C19H20BrN3O2S2 and a molecular weight of 466.43 g/mol. Its IUPAC name is N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID126715754
Molecular FormulaC19H20BrN3O2S2
Molecular Weight466.43 g/mol
Exact Mass465.02
IUPAC NameN-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC1(C)CC2CSC(NC(=O)c3ccccc3)=NC2(c2nc(Br)cs2)CO1
InChIInChI=1S/C19H20BrN3O2S2/c1-18(2)8-13-9-27-17(22-15(24)12-6-4-3-5-7-12)23-19(13,11-25-18)16-21-14(20)10-26-16/h3-7,10,13H,8-9,11H2,1-2H3,(H,22,23,24)
InChIKeyFDPKQBMDMBNZJE-UHFFFAOYSA-N
XLogP4.45
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide with MolForge

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Related Compounds

N-[(4aR,6S,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 118435542
N-[2-[(4aS)-2-benzamido-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-but-2-ynoxypyridine-2-carboxamide
CID 126715675
N-[8a-(4-amino-1,3-thiazol-2-yl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 123401545
N-[8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclopropane]-2-yl]benzamide
CID 126715722
N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide
CID 123290864
N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide
CID 126715716
N-[2-[(4aR,8aR)-2-amino-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-hydroxypyridine-2-carboxamide
CID 126732560
N-[2-[(4aR,6S)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 118435577
N-[(4aR,6R,8aS)-8a-(5-bromo-2,4-difluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762640
N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 152739445
N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 118435450
N-[5-(4-bromo-1,3-thiazol-2-yl)-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-yl]benzamide
CID 126715052

Frequently Asked Questions

What is the IUPAC name of N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide (CID 126715754) is N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide is CC1(C)CC2CSC(NC(=O)c3ccccc3)=NC2(c2nc(Br)cs2)CO1.
What is the InChIKey of N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is FDPKQBMDMBNZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S2/c1-18(2)8-13-9-27-17(22-15(24)12-6-4-3-5-7-12)23-19(13,11-25-18)16-21-14(20)10-26-16/h3-7,10,13H,8-9,11H2,1-2H3,(H,22,23,24).
What are the key properties of N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 466.43 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 126715754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).