1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone

C30H29Cl2N3O2S — CID 159018193

About 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone

1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone (PubChem CID 159018193) has the molecular formula C30H29Cl2N3O2S and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone
• PubChem CID: 159018193
• Molecular Formula: C30H29Cl2N3O2S
• Molecular Weight: 566.55 g/mol
• Exact Mass: 565.14
• IUPAC Name: 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone
• SMILES: CC(=O)c1ccc2nc(N3C4CCC3CC(CCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C30H29Cl2N3O2S/c1-16(36)19-8-12-25-26(15-19)38-30(33-25)35-20-9-10-21(35)14-17(13-20)5-11-22-28(34-37-29(22)18-6-7-18)27-23(31)3-2-4-24(27)32/h2-4,8,12,15,17-18,20-21H,5-7,9-11,13-14H2,1H3
• InChIKey: JTISYRVKTZDPIF-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 59.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone?

The IUPAC name of 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone (CID 159018193) is 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone.

What is the SMILES notation for 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone?

The canonical SMILES for 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone is CC(=O)c1ccc2nc(N3C4CCC3CC(CCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.

What is the InChIKey of 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone?

The InChIKey is JTISYRVKTZDPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O2S/c1-16(36)19-8-12-25-26(15-19)38-30(33-25)35-20-9-10-21(35)14-17(13-20)5-11-22-28(34-37-29(22)18-6-7-18)27-23(31)3-2-4-24(27)32/h2-4,8,12,15,17-18,20-21H,5-7,9-11,13-14H2,1H3.

What are the key properties of 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone?

1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone has a molecular weight of 566.55 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone is sourced from PubChem (CID 159018193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).