[(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate

C30H27F2N3O5S — CID 153437853

IUPAC[(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1cc(C)c2nc(N3[C@@H]4CC[C@H]3CC(OC(=O)c3c(-c5c(F)cccc5F)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C30H27F2N3O5S/c1-14-10-16(28(36)38-2)11-22-25(14)33-30(41-22)35-17-8-9-18(35)13-19(12-17)39-29(37)24-26(34-40-27(24)15-6-7-15)23-20(31)4-3-5-21(23)32/h3-5,10-11,15,17-19H,6-9,12-13H2,1-2H3/t17-,18+,19?
InChIKeyZEBPJRHEGIUTEF-DFNIBXOVSA-N
MW579.63 g/mol
LogP6.56
Rot. Bonds6

About [(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate

[(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 153437853) has the molecular formula C30H27F2N3O5S and a molecular weight of 579.63 g/mol. Its IUPAC name is [(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID153437853
Molecular FormulaC30H27F2N3O5S
Molecular Weight579.63 g/mol
Exact Mass579.16
IUPAC Name[(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1cc(C)c2nc(N3[C@@H]4CC[C@H]3CC(OC(=O)c3c(-c5c(F)cccc5F)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C30H27F2N3O5S/c1-14-10-16(28(36)38-2)11-22-25(14)33-30(41-22)35-17-8-9-18(35)13-19(12-17)39-29(37)24-26(34-40-27(24)15-6-7-15)23-20(31)4-3-5-21(23)32/h3-5,10-11,15,17-19H,6-9,12-13H2,1-2H3/t17-,18+,19?
InChIKeyZEBPJRHEGIUTEF-DFNIBXOVSA-N
XLogP6.56
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

[(1S,5R)-8-(4-cyclopropyl-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139558642
methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 59054314
methyl 4-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
CID 164523110
methyl 4-bromo-2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
CID 164523114
[(1S,4S,5S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139345693
[(1R,5S)-8-(4-methoxy-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-(1-bicyclo[2.2.2]octanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate
CID 139558636
2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 59054383
methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 118596340
methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate
CID 164523135
[(4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139364947
2-[(1R,5S)-3-[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 139558601
[(2R,4R)-1-(4-cyclopropyl-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-2-ethylpiperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 174095727

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of [(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate (CID 153437853) is [(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1cc(C)c2nc(N3[C@@H]4CC[C@H]3CC(OC(=O)c3c(-c5c(F)cccc5F)noc3C3CC3)C4)sc2c1.
What is the InChIKey of [(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is ZEBPJRHEGIUTEF-DFNIBXOVSA-N. The full InChI is InChI=1S/C30H27F2N3O5S/c1-14-10-16(28(36)38-2)11-22-25(14)33-30(41-22)35-17-8-9-18(35)13-19(12-17)39-29(37)24-26(34-40-27(24)15-6-7-15)23-20(31)4-3-5-21(23)32/h3-5,10-11,15,17-19H,6-9,12-13H2,1-2H3/t17-,18+,19?.
What are the key properties of [(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate?
[(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 579.63 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 153437853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).