2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid

C32H32Cl2N4O4S — CID 138485985

About 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid

2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 138485985) has the molecular formula C32H32Cl2N4O4S and a molecular weight of 639.61 g/mol. Its IUPAC name is 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 138485985
• Molecular Formula: C32H32Cl2N4O4S
• Molecular Weight: 639.61 g/mol
• Exact Mass: 638.15
• IUPAC Name: 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(C2CCOCC2)c2nc(N3CC4CC3CC4OCc3c(-c4c(Cl)cccc4Cl)cnn3C3CC3)sc2c1
• InChI: InChI=1S/C32H32Cl2N4O4S/c33-24-2-1-3-25(34)29(24)23-14-35-38(20-4-5-20)26(23)16-42-27-13-21-10-19(27)15-37(21)32-36-30-22(17-6-8-41-9-7-17)11-18(31(39)40)12-28(30)43-32/h1-3,11-12,14,17,19-21,27H,4-10,13,15-16H2,(H,39,40)
• InChIKey: QUEDESGKBBXWQB-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid (CID 138485985) is 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(C2CCOCC2)c2nc(N3CC4CC3CC4OCc3c(-c4c(Cl)cccc4Cl)cnn3C3CC3)sc2c1.

What is the InChIKey of 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is QUEDESGKBBXWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O4S/c33-24-2-1-3-25(34)29(24)23-14-35-38(20-4-5-20)26(23)16-42-27-13-21-10-19(27)15-37(21)32-36-30-22(17-6-8-41-9-7-17)11-18(31(39)40)12-28(30)43-32/h1-3,11-12,14,17,19-21,27H,4-10,13,15-16H2,(H,39,40).

What are the key properties of 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid?

2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 639.61 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 138485985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).