[(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

C32H37N3O6S — CID 139558636

IUPAC[(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
SMILESCOC(=O)c1cc(OC)c2nc(N3[C@@H]4CC[C@H]3CC(OC(=O)c3c(C56CCC(CC5)CC6)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C32H37N3O6S/c1-38-23-13-19(29(36)39-2)14-24-26(23)33-31(42-24)35-20-5-6-21(35)16-22(15-20)40-30(37)25-27(18-3-4-18)41-34-28(25)32-10-7-17(8-11-32)9-12-32/h13-14,17-18,20-22H,3-12,15-16H2,1-2H3/t17?,20-,21+,22?,32?
InChIKeyKENZSVCUOYDIPA-NDRGHYRWSA-N
MW591.73 g/mol
LogP6.54
Rot. Bonds7

About [(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

[(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 (PubChem CID 139558636) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139558636
Molecular FormulaC32H37N3O6S
Molecular Weight591.73 g/mol
Exact Mass591.24
IUPAC Name[(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
SMILESCOC(=O)c1cc(OC)c2nc(N3[C@@H]4CC[C@H]3CC(OC(=O)c3c(C56CCC(CC5)CC6)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C32H37N3O6S/c1-38-23-13-19(29(36)39-2)14-24-26(23)33-31(42-24)35-20-5-6-21(35)16-22(15-20)40-30(37)25-27(18-3-4-18)41-34-28(25)32-10-7-17(8-11-32)9-12-32/h13-14,17-18,20-22H,3-12,15-16H2,1-2H3/t17?,20-,21+,22?,32?
InChIKeyKENZSVCUOYDIPA-NDRGHYRWSA-N
XLogP6.54
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
2-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 59054312
2-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 118421854
2-[3-[[5-cyclopropyl-3-(2,3-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 67985012
methyl 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate
CID 164523115
methyl 4-cyano-2-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
CID 175738050
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 118407621
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
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
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-(1-bicyclo[2.2.2]octanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;3-(1-bicyclo[2.2.2]octanyl)-5-cyclopropyl-1,2-oxazole-4-carbonitrile;3-(1-bicyclo[2.2.2]octanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylic acid;[3-(1-bicyclo[2.2.2]octanyl)-5-cyclopropyl-1,2-oxazol-4-yl]-imidazol-1-ylmethanone;tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate;[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-(1-bicyclo[2.2.2]octanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate
CID 158447216

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)c1cc(OC)c2nc(N3[C@@H]4CC[C@H]3CC(OC(=O)c3c(C56CCC(CC5)CC6)noc3C3CC3)C4)sc2c1.
What is the InChIKey of [(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?
The InChIKey is KENZSVCUOYDIPA-NDRGHYRWSA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-38-23-13-19(29(36)39-2)14-24-26(23)33-31(42-24)35-20-5-6-21(35)16-22(15-20)40-30(37)25-27(18-3-4-18)41-34-28(25)32-10-7-17(8-11-32)9-12-32/h13-14,17-18,20-22H,3-12,15-16H2,1-2H3/t17?,20-,21+,22?,32?.
What are the key properties of [(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?
[(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 has a molecular weight of 591.73 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139558636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).