8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C32H37N3O4S — CID 71264700

About 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 71264700) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 g/mol. Its IUPAC name is 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 71264700
• Molecular Formula: C32H37N3O4S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.25
• IUPAC Name: 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: Cc1cc(C(=O)N2CCCCC2)ccc1COc1c(C)cccc1-c1csc(N2C3CCC2CC(C(=O)O)C3)n1
• InChI: InChI=1S/C32H37N3O4S/c1-20-7-6-8-27(28-19-40-32(33-28)35-25-11-12-26(35)17-24(16-25)31(37)38)29(20)39-18-23-10-9-22(15-21(23)2)30(36)34-13-4-3-5-14-34/h6-10,15,19,24-26H,3-5,11-14,16-18H2,1-2H3,(H,37,38)
• InChIKey: BDVBDOXTGYFXOQ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The IUPAC name of 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 71264700) is 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

What is the SMILES notation for 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is Cc1cc(C(=O)N2CCCCC2)ccc1COc1c(C)cccc1-c1csc(N2C3CCC2CC(C(=O)O)C3)n1.

What is the InChIKey of 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The InChIKey is BDVBDOXTGYFXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-20-7-6-8-27(28-19-40-32(33-28)35-25-11-12-26(35)17-24(16-25)31(37)38)29(20)39-18-23-10-9-22(15-21(23)2)30(36)34-13-4-3-5-14-34/h6-10,15,19,24-26H,3-5,11-14,16-18H2,1-2H3,(H,37,38).

What are the key properties of 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 559.73 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 71264700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).