1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone

C32H33N5O4S — CID 4989478

About 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 4989478) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
• PubChem CID: 4989478
• Molecular Formula: C32H33N5O4S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.23
• IUPAC Name: 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
• SMILES: COc1cc(C(=O)N2CCC(c3nc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)cs3)CC2)nc2ccccc12
• InChI: InChI=1S/C32H33N5O4S/c1-21(38)22-7-9-24(10-8-22)35-15-17-37(18-16-35)32(40)28-20-42-30(34-28)23-11-13-36(14-12-23)31(39)27-19-29(41-2)25-5-3-4-6-26(25)33-27/h3-10,19-20,23H,11-18H2,1-2H3
• InChIKey: YEBZBRJVMFLDSZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 95.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 4989478) is 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone is COc1cc(C(=O)N2CCC(c3nc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)cs3)CC2)nc2ccccc12.

What is the InChIKey of 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

The InChIKey is YEBZBRJVMFLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-21(38)22-7-9-24(10-8-22)35-15-17-37(18-16-35)32(40)28-20-42-30(34-28)23-11-13-36(14-12-23)31(39)27-19-29(41-2)25-5-3-4-6-26(25)33-27/h3-10,19-20,23H,11-18H2,1-2H3.

What are the key properties of 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 583.71 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 4989478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).