5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid

C28H27ClN4O4S — CID 160523559

About 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid

5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 160523559) has the molecular formula C28H27ClN4O4S and a molecular weight of 551.07 g/mol. Its IUPAC name is 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 160523559
• Molecular Formula: C28H27ClN4O4S
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.14
• IUPAC Name: 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1cccc(Cl)c1-c1noc(C2CC2)c1COC1CCN(c2nc(-c3ccc(C(=O)O)nc3)cs2)CC1
• InChI: InChI=1S/C28H27ClN4O4S/c1-16-3-2-4-21(29)24(16)25-20(26(37-32-25)17-5-6-17)14-36-19-9-11-33(12-10-19)28-31-23(15-38-28)18-7-8-22(27(34)35)30-13-18/h2-4,7-8,13,15,17,19H,5-6,9-12,14H2,1H3,(H,34,35)
• InChIKey: WZTKVHJIZUKUOB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid (CID 160523559) is 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid is Cc1cccc(Cl)c1-c1noc(C2CC2)c1COC1CCN(c2nc(-c3ccc(C(=O)O)nc3)cs2)CC1.

What is the InChIKey of 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is WZTKVHJIZUKUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S/c1-16-3-2-4-21(29)24(16)25-20(26(37-32-25)17-5-6-17)14-36-19-9-11-33(12-10-19)28-31-23(15-38-28)18-7-8-22(27(34)35)30-13-18/h2-4,7-8,13,15,17,19H,5-6,9-12,14H2,1H3,(H,34,35).

What are the key properties of 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid?

5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 551.07 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 160523559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).