6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

C18H24N4O2S — CID 122053303

About 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122053303) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 122053303
• Molecular Formula: C18H24N4O2S
• Molecular Weight: 360.48 g/mol
• Exact Mass: 360.16
• IUPAC Name: 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)c1nc(CN2CCN(c3cccc(C(=O)O)n3)CC2)cs1
• InChI: InChI=1S/C18H24N4O2S/c1-18(2,3)17-19-13(12-25-17)11-21-7-9-22(10-8-21)15-6-4-5-14(20-15)16(23)24/h4-6,12H,7-11H2,1-3H3,(H,23,24)
• InChIKey: RCDYBDDPUPWFMQ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.48
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 122053303) is 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is CC(C)(C)c1nc(CN2CCN(c3cccc(C(=O)O)n3)CC2)cs1.

What is the InChIKey of 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The InChIKey is RCDYBDDPUPWFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-18(2,3)17-19-13(12-25-17)11-21-7-9-22(10-8-21)15-6-4-5-14(20-15)16(23)24/h4-6,12H,7-11H2,1-3H3,(H,23,24).

What are the key properties of 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 360.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122053303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).