1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone

C30H29Cl2N3O3S — CID 158520217

About 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone

1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone (PubChem CID 158520217) has the molecular formula C30H29Cl2N3O3S and a molecular weight of 582.55 g/mol. Its IUPAC name is 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone
• PubChem CID: 158520217
• Molecular Formula: C30H29Cl2N3O3S
• Molecular Weight: 582.55 g/mol
• Exact Mass: 581.13
• IUPAC Name: 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone
• SMILES: CC(=O)c1ccc2nc(N3CC4(CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C[C@H]3C)sc2c1
• InChI: InChI=1S/C30H29Cl2N3O3S/c1-16-11-30(15-35(16)29-33-24-9-8-19(17(2)36)10-25(24)39-29)12-20(13-30)37-14-21-27(34-38-28(21)18-6-7-18)26-22(31)4-3-5-23(26)32/h3-5,8-10,16,18,20H,6-7,11-15H2,1-2H3/t16-,20?,30?/m1/s1
• InChIKey: MOPNFIMBDGUBTN-WRJAYEADSA-N
• XLogP: 8.30
• TPSA: 68.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone?

The IUPAC name of 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone (CID 158520217) is 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone.

What is the SMILES notation for 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone?

The canonical SMILES for 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone is CC(=O)c1ccc2nc(N3CC4(CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C[C@H]3C)sc2c1.

What is the InChIKey of 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone?

The InChIKey is MOPNFIMBDGUBTN-WRJAYEADSA-N. The full InChI is InChI=1S/C30H29Cl2N3O3S/c1-16-11-30(15-35(16)29-33-24-9-8-19(17(2)36)10-25(24)39-29)12-20(13-30)37-14-21-27(34-38-28(21)18-6-7-18)26-22(31)4-3-5-23(26)32/h3-5,8-10,16,18,20H,6-7,11-15H2,1-2H3/t16-,20?,30?/m1/s1.

What are the key properties of 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone?

1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone has a molecular weight of 582.55 g/mol, XLogP of 8.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(7R)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-methyl-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazol-6-yl]ethanone is sourced from PubChem (CID 158520217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).