[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone

C29H32F2N4O4S — CID 71252187

About [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone

[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone (PubChem CID 71252187) has the molecular formula C29H32F2N4O4S and a molecular weight of 570.66 g/mol. Its IUPAC name is [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone.

Molecular Properties

• Compound Name: [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone
• PubChem CID: 71252187
• Molecular Formula: C29H32F2N4O4S
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.21
• IUPAC Name: [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone
• SMILES: Cc1cnc(N2CCN(C(=O)c3c(F)cc(N4[C@H](COCc5ccccc5)CCS4(=O)=O)cc3F)CC2)c(C)c1
• InChI: InChI=1S/C29H32F2N4O4S/c1-20-14-21(2)28(32-17-20)33-9-11-34(12-10-33)29(36)27-25(30)15-24(16-26(27)31)35-23(8-13-40(35,37)38)19-39-18-22-6-4-3-5-7-22/h3-7,14-17,23H,8-13,18-19H2,1-2H3/t23-/m0/s1
• InChIKey: KSULBDJQORVPLM-QHCPKHFHSA-N
• XLogP: 4.06
• TPSA: 83.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone?

The IUPAC name of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone (CID 71252187) is [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone.

What is the SMILES notation for [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone?

The canonical SMILES for [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone is Cc1cnc(N2CCN(C(=O)c3c(F)cc(N4[C@H](COCc5ccccc5)CCS4(=O)=O)cc3F)CC2)c(C)c1.

What is the InChIKey of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone?

The InChIKey is KSULBDJQORVPLM-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32F2N4O4S/c1-20-14-21(2)28(32-17-20)33-9-11-34(12-10-33)29(36)27-25(30)15-24(16-26(27)31)35-23(8-13-40(35,37)38)19-39-18-22-6-4-3-5-7-22/h3-7,14-17,23H,8-13,18-19H2,1-2H3/t23-/m0/s1.

What are the key properties of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone?

[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone has a molecular weight of 570.66 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-1,2-thiazolidin-2-yl]-2,6-difluorophenyl]methanone is sourced from PubChem (CID 71252187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).