5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole

C31H31Cl2N3O2S — CID 155631346

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole (PubChem CID 155631346) has the molecular formula C31H31Cl2N3O2S and a molecular weight of 580.58 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole
• PubChem CID: 155631346
• Molecular Formula: C31H31Cl2N3O2S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 579.15
• IUPAC Name: 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole
• SMILES: Cc1ccc(-c2csc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)n2)c(C)c1
• InChI: InChI=1S/C31H31Cl2N3O2S/c1-17-6-11-23(18(2)12-17)27-16-39-31(34-27)36-20-9-10-21(36)14-22(13-20)37-15-24-29(35-38-30(24)19-7-8-19)28-25(32)4-3-5-26(28)33/h3-6,11-12,16,19-22H,7-10,13-15H2,1-2H3/t20-,21+,22?
• InChIKey: RJFXKHIRFKLLMW-CBQGHPETSA-N
• XLogP: 8.98
• TPSA: 51.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole (CID 155631346) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole is Cc1ccc(-c2csc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)n2)c(C)c1.

What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole?

The InChIKey is RJFXKHIRFKLLMW-CBQGHPETSA-N. The full InChI is InChI=1S/C31H31Cl2N3O2S/c1-17-6-11-23(18(2)12-17)27-16-39-31(34-27)36-20-9-10-21(36)14-22(13-20)37-15-24-29(35-38-30(24)19-7-8-19)28-25(32)4-3-5-26(28)33/h3-6,11-12,16,19-22H,7-10,13-15H2,1-2H3/t20-,21+,22?.

What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole?

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole has a molecular weight of 580.58 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 155631346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).