[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone

C27H35N5O4S — CID 71252388

About [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone

[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 71252388) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone
• PubChem CID: 71252388
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone
• SMILES: CCc1cnc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3C(=O)N3CCCC3)CC2)c(C)c1
• InChI: InChI=1S/C27H35N5O4S/c1-3-21-17-20(2)25(28-19-21)29-12-14-31(15-13-29)26(33)23-8-7-22(32-11-6-16-37(32,35)36)18-24(23)27(34)30-9-4-5-10-30/h7-8,17-19H,3-6,9-16H2,1-2H3
• InChIKey: ZHFAGKPREGUFJQ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 94.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone?

The IUPAC name of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone (CID 71252388) is [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone is CCc1cnc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3C(=O)N3CCCC3)CC2)c(C)c1.

What is the InChIKey of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone?

The InChIKey is ZHFAGKPREGUFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-3-21-17-20(2)25(28-19-21)29-12-14-31(15-13-29)26(33)23-8-7-22(32-11-6-16-37(32,35)36)18-24(23)27(34)30-9-4-5-10-30/h7-8,17-19H,3-6,9-16H2,1-2H3.

What are the key properties of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone?

[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 525.68 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 71252388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).