[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate

C57H56Cl4N8O5S2 — CID 162076841

About [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate

[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 162076841) has the molecular formula C57H56Cl4N8O5S2 and a molecular weight of 1139.07 g/mol. Its IUPAC name is [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 162076841
• Molecular Formula: C57H56Cl4N8O5S2
• Molecular Weight: 1139.07 g/mol
• Exact Mass: 1136.26
• IUPAC Name: [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1ccc2nc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.OCc1ccc2nc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C29H28Cl2N4O3S.C28H28Cl2N4O2S/c1-37-28(36)16-7-10-23-24(11-16)39-29(33-23)35-18-8-9-19(35)13-17(12-18)32-14-20-26(34-38-27(20)15-5-6-15)25-21(30)3-2-4-22(25)31;29-21-2-1-3-22(30)25(21)26-20(27(36-33-26)16-5-6-16)13-31-17-11-18-7-8-19(12-17)34(18)28-32-23-9-4-15(14-35)10-24(23)37-28/h2-4,7,10-11,15,17-19,32H,5-6,8-9,12-14H2,1H3;1-4,9-10,16-19,31,35H,5-8,11-14H2
• InChIKey: ZBUWDIAUHVLWPZ-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 154.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.07
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate (CID 162076841) is [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.OCc1ccc2nc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.

What is the InChIKey of [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate?

The InChIKey is ZBUWDIAUHVLWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O3S.C28H28Cl2N4O2S/c1-37-28(36)16-7-10-23-24(11-16)39-29(33-23)35-18-8-9-19(35)13-17(12-18)32-14-20-26(34-38-27(20)15-5-6-15)25-21(30)3-2-4-22(25)31;29-21-2-1-3-22(30)25(21)26-20(27(36-33-26)16-5-6-16)13-31-17-11-18-7-8-19(12-17)34(18)28-32-23-9-4-15(14-35)10-24(23)37-28/h2-4,7,10-11,15,17-19,32H,5-6,8-9,12-14H2,1H3;1-4,9-10,16-19,31,35H,5-8,11-14H2.

What are the key properties of [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate?

[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 1139.07 g/mol, XLogP of 14.13, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 162076841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).