4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one

C24H28N4O4S — CID 46338115

About 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one

4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one (PubChem CID 46338115) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one.

Molecular Properties

• Compound Name: 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one
• PubChem CID: 46338115
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one
• SMILES: CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N(CC(=O)N2CCN(c3ccccn3)CC2)C1=O
• InChI: InChI=1S/C24H28N4O4S/c1-17(2)19-7-9-20(10-8-19)23-18(3)24(30)28(33(23,31)32)16-22(29)27-14-12-26(13-15-27)21-6-4-5-11-25-21/h4-11,17H,12-16H2,1-3H3
• InChIKey: IJNCKBKPGQYOSS-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 90.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one?

The IUPAC name of 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one (CID 46338115) is 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one.

What is the SMILES notation for 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one?

The canonical SMILES for 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one is CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N(CC(=O)N2CCN(c3ccccn3)CC2)C1=O.

What is the InChIKey of 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one?

The InChIKey is IJNCKBKPGQYOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-17(2)19-7-9-20(10-8-19)23-18(3)24(30)28(33(23,31)32)16-22(29)27-14-12-26(13-15-27)21-6-4-5-11-25-21/h4-11,17H,12-16H2,1-3H3.

What are the key properties of 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one?

4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one has a molecular weight of 468.58 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one is sourced from PubChem (CID 46338115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).