(5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C33H40N4O4S — CID 130208036

About (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 130208036) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 130208036
• Molecular Formula: C33H40N4O4S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.28
• IUPAC Name: (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: Cc1cc(CN2CCN(C(C)C)C(=O)C2)ccc1COc1ccccc1-c1csc(N2CC3CC[C@@H](C2)C3C(=O)O)n1
• InChI: InChI=1S/C33H40N4O4S/c1-21(2)37-13-12-35(18-30(37)38)15-23-8-9-26(22(3)14-23)19-41-29-7-5-4-6-27(29)28-20-42-33(34-28)36-16-24-10-11-25(17-36)31(24)32(39)40/h4-9,14,20-21,24-25,31H,10-13,15-19H2,1-3H3,(H,39,40)/t24-,25?,31?/m0/s1
• InChIKey: JYCMNUCITGLZST-QBNLZAPFSA-N
• XLogP: 5.30
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 130208036) is (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1cc(CN2CCN(C(C)C)C(=O)C2)ccc1COc1ccccc1-c1csc(N2CC3CC[C@@H](C2)C3C(=O)O)n1.

What is the InChIKey of (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is JYCMNUCITGLZST-QBNLZAPFSA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-21(2)37-13-12-35(18-30(37)38)15-23-8-9-26(22(3)14-23)19-41-29-7-5-4-6-27(29)28-20-42-33(34-28)36-16-24-10-11-25(17-36)31(24)32(39)40/h4-9,14,20-21,24-25,31H,10-13,15-19H2,1-3H3,(H,39,40)/t24-,25?,31?/m0/s1.

What are the key properties of (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

(5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 588.77 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[4-[2-[[2-methyl-4-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 130208036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).