2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid

C31H32Cl2N4O4S — CID 134411273

About 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 134411273) has the molecular formula C31H32Cl2N4O4S and a molecular weight of 627.59 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 134411273
• Molecular Formula: C31H32Cl2N4O4S
• Molecular Weight: 627.59 g/mol
• Exact Mass: 626.15
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
• SMILES: CC(C)Oc1cc(C(=O)O)cc2sc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)nc12
• InChI: InChI=1S/C31H32Cl2N4O4S/c1-15(2)40-24-10-17(30(38)39)11-25-28(24)35-31(42-25)37-19-8-9-20(37)13-18(12-19)34-14-21-27(36-41-29(21)16-6-7-16)26-22(32)4-3-5-23(26)33/h3-5,10-11,15-16,18-20,34H,6-9,12-14H2,1-2H3,(H,38,39)
• InChIKey: SSCFVMPAYYDLHG-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.59
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid (CID 134411273) is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid is CC(C)Oc1cc(C(=O)O)cc2sc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)nc12.

What is the InChIKey of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is SSCFVMPAYYDLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O4S/c1-15(2)40-24-10-17(30(38)39)11-25-28(24)35-31(42-25)37-19-8-9-20(37)13-18(12-19)34-14-21-27(36-41-29(21)16-6-7-16)26-22(32)4-3-5-23(26)33/h3-5,10-11,15-16,18-20,34H,6-9,12-14H2,1-2H3,(H,38,39).

What are the key properties of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 627.59 g/mol, XLogP of 7.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 134411273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).