[(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

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 CID: 139558642
• Molecular Formula: C₃₂H₂₉Cl₂N₃O₅S
• Molecular Weight: 638.57 g/mol
• Exact Mass: 637.12
• 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
• SMILES: COC(=O)c1cc(C2CC2)c2nc(N3[C@@H]4CC[C@H]3CC(OC(=O)c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
• InChI: 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?
• InChIKey: QMJITPJHIRJPBP-YOFSQIOKSA-N
• XLogP: 8.16
• TPSA: 94.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.57
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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).

Sources

• PubChem CID 139558642 — identifiers, structure, computed properties (public domain)

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