[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone

C31H39N7O3S — CID 3483843

About [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone

[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 3483843) has the molecular formula C31H39N7O3S and a molecular weight of 589.77 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 3483843
• Molecular Formula: C31H39N7O3S
• Molecular Weight: 589.77 g/mol
• Exact Mass: 589.28
• IUPAC Name: [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
• SMILES: COc1ccc(CN2CCN(C(=O)c3csc(C4CCN(C(=O)N5CCN(c6ccccn6)CC5)CC4)n3)CC2)cc1
• InChI: InChI=1S/C31H39N7O3S/c1-41-26-7-5-24(6-8-26)22-34-14-16-36(17-15-34)30(39)27-23-42-29(33-27)25-9-12-37(13-10-25)31(40)38-20-18-35(19-21-38)28-4-2-3-11-32-28/h2-8,11,23,25H,9-10,12-22H2,1H3
• InChIKey: BIXCDFRRNXICHF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 85.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.77
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone (CID 3483843) is [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone is COc1ccc(CN2CCN(C(=O)c3csc(C4CCN(C(=O)N5CCN(c6ccccn6)CC5)CC4)n3)CC2)cc1.

What is the InChIKey of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone?

The InChIKey is BIXCDFRRNXICHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3S/c1-41-26-7-5-24(6-8-26)22-34-14-16-36(17-15-34)30(39)27-23-42-29(33-27)25-9-12-37(13-10-25)31(40)38-20-18-35(19-21-38)28-4-2-3-11-32-28/h2-8,11,23,25H,9-10,12-22H2,1H3.

What are the key properties of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone?

[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 589.77 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 3483843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).