[(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

C32H29Cl2N3O5S — CID 139558642

IUPAC[(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
SMILESCOC(=O)c1cc(C2CC2)c2nc(N3[C@@H]4CC[C@H]3CC(OC(=O)c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C32H29Cl2N3O5S/c1-40-30(38)17-11-21(15-5-6-15)27-24(12-17)43-32(35-27)37-18-9-10-19(37)14-20(13-18)41-31(39)26-28(36-42-29(26)16-7-8-16)25-22(33)3-2-4-23(25)34/h2-4,11-12,15-16,18-20H,5-10,13-14H2,1H3/t18-,19+,20?
InChIKeyQMJITPJHIRJPBP-YOFSQIOKSA-N
MW638.57 g/mol
LogP8.16
Rot. Bonds7

About [(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

[(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 (PubChem CID 139558642) has the molecular formula C32H29Cl2N3O5S and a molecular weight of 638.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139558642
Molecular FormulaC32H29Cl2N3O5S
Molecular Weight638.57 g/mol
Exact Mass637.12
IUPAC Name[(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
SMILESCOC(=O)c1cc(C2CC2)c2nc(N3[C@@H]4CC[C@H]3CC(OC(=O)c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C32H29Cl2N3O5S/c1-40-30(38)17-11-21(15-5-6-15)27-24(12-17)43-32(35-27)37-18-9-10-19(37)14-20(13-18)41-31(39)26-28(36-42-29(26)16-7-8-16)25-22(33)3-2-4-23(25)34/h2-4,11-12,15-16,18-20H,5-10,13-14H2,1H3/t18-,19+,20?
InChIKeyQMJITPJHIRJPBP-YOFSQIOKSA-N
XLogP8.16
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.57
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,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-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 153437852
[(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
methyl 4-cyclobutyl-2-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylate
CID 175692871
methyl 4-cyclobutyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylate
CID 139364997
[(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
[(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 174095700
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
[(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139558539

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)c1cc(C2CC2)c2nc(N3[C@@H]4CC[C@H]3CC(OC(=O)c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.
What is the InChIKey of [(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?
The InChIKey is QMJITPJHIRJPBP-YOFSQIOKSA-N. The full InChI is InChI=1S/C32H29Cl2N3O5S/c1-40-30(38)17-11-21(15-5-6-15)27-24(12-17)43-32(35-27)37-18-9-10-19(37)14-20(13-18)41-31(39)26-28(36-42-29(26)16-7-8-16)25-22(33)3-2-4-23(25)34/h2-4,11-12,15-16,18-20H,5-10,13-14H2,1H3/t18-,19+,20?.
What are the key properties of [(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?
[(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 has a molecular weight of 638.57 g/mol, XLogP of 8.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139558642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).