methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate

C20H26ClN5O2S — CID 133279621

About methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 133279621) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 133279621
• Molecular Formula: C20H26ClN5O2S
• Molecular Weight: 435.98 g/mol
• Exact Mass: 435.15
• IUPAC Name: methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2CCCC(CN3CCN(c4ccccn4)CC3)C2)nc1Cl
• InChI: InChI=1S/C20H26ClN5O2S/c1-28-19(27)17-18(21)23-20(29-17)26-8-4-5-15(14-26)13-24-9-11-25(12-10-24)16-6-2-3-7-22-16/h2-3,6-7,15H,4-5,8-14H2,1H3
• InChIKey: OCFKAVBIKCVYHP-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 61.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.98
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 133279621) is methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCCC(CN3CCN(c4ccccn4)CC3)C2)nc1Cl.

What is the InChIKey of methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is OCFKAVBIKCVYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-28-19(27)17-18(21)23-20(29-17)26-8-4-5-15(14-26)13-24-9-11-25(12-10-24)16-6-2-3-7-22-16/h2-3,6-7,15H,4-5,8-14H2,1H3.

What are the key properties of methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?

methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 435.98 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133279621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).