6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid

C32H32Cl2N4O3S — CID 146364396

About 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid

6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid (PubChem CID 146364396) has the molecular formula C32H32Cl2N4O3S and a molecular weight of 623.61 g/mol. Its IUPAC name is 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid
• PubChem CID: 146364396
• Molecular Formula: C32H32Cl2N4O3S
• Molecular Weight: 623.61 g/mol
• Exact Mass: 622.16
• IUPAC Name: 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid
• SMILES: CN(Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)C1CC2(C1)CC1CCC(C2)N1c1ccc2c(C(=O)O)nsc2c1
• InChI: InChI=1S/C32H32Cl2N4O3S/c1-37(16-23-28(35-41-30(23)17-5-6-17)27-24(33)3-2-4-25(27)34)21-14-32(15-21)12-19-7-8-20(13-32)38(19)18-9-10-22-26(11-18)42-36-29(22)31(39)40/h2-4,9-11,17,19-21H,5-8,12-16H2,1H3,(H,39,40)
• InChIKey: SZLQXCKVXJNXKM-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.61
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid?

The IUPAC name of 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid (CID 146364396) is 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid.

What is the SMILES notation for 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid?

The canonical SMILES for 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid is CN(Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)C1CC2(C1)CC1CCC(C2)N1c1ccc2c(C(=O)O)nsc2c1.

What is the InChIKey of 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid?

The InChIKey is SZLQXCKVXJNXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O3S/c1-37(16-23-28(35-41-30(23)17-5-6-17)27-24(33)3-2-4-25(27)34)21-14-32(15-21)12-19-7-8-20(13-32)38(19)18-9-10-22-26(11-18)42-36-29(22)31(39)40/h2-4,9-11,17,19-21H,5-8,12-16H2,1H3,(H,39,40).

What are the key properties of 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid?

6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 623.61 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 146364396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).