(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone

C84H97F5N14O12S4 — CID 158538953

About (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone (PubChem CID 158538953) has the molecular formula C84H97F5N14O12S4 and a molecular weight of 1718.04 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone
• PubChem CID: 158538953
• Molecular Formula: C84H97F5N14O12S4
• Molecular Weight: 1718.04 g/mol
• Exact Mass: 1716.62
• IUPAC Name: (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone
• SMILES: Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)cc3)C2)cn1.Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)cc3)C2)nc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(F)cn2)CC1c1ccc(F)cc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncccn2)CC1c1ccc(F)cc1
• InChI: InChI=1S/2C22H26FN3O3S.C20H22F2N4O3S.C20H23FN4O3S/c1-16-2-7-20(14-24-16)25-10-11-26(21(15-25)17-3-5-19(23)6-4-17)22(27)18-8-12-30(28,29)13-9-18;1-16-2-7-21(24-14-16)25-10-11-26(20(15-25)17-3-5-19(23)6-4-17)22(27)18-8-12-30(28,29)13-9-18;21-16-3-1-14(2-4-16)18-13-25(20-23-11-17(22)12-24-20)7-8-26(18)19(27)15-5-9-30(28,29)10-6-15;21-17-4-2-15(3-5-17)18-14-24(20-22-8-1-9-23-20)10-11-25(18)19(26)16-6-12-29(27,28)13-7-16/h2-7,14,18,21H,8-13,15H2,1H3;2-7,14,18,20H,8-13,15H2,1H3;1-4,11-12,15,18H,5-10,13H2;1-5,8-9,16,18H,6-7,10-14H2
• InChIKey: HOHBIAIHFYKBEE-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 308.10 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.04
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone?

The IUPAC name of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone (CID 158538953) is (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone.

What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone?

The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)cc3)C2)cn1.Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)cc3)C2)nc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(F)cn2)CC1c1ccc(F)cc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncccn2)CC1c1ccc(F)cc1.

What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone?

The InChIKey is HOHBIAIHFYKBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H26FN3O3S.C20H22F2N4O3S.C20H23FN4O3S/c1-16-2-7-20(14-24-16)25-10-11-26(21(15-25)17-3-5-19(23)6-4-17)22(27)18-8-12-30(28,29)13-9-18;1-16-2-7-21(24-14-16)25-10-11-26(20(15-25)17-3-5-19(23)6-4-17)22(27)18-8-12-30(28,29)13-9-18;21-16-3-1-14(2-4-16)18-13-25(20-23-11-17(22)12-24-20)7-8-26(18)19(27)15-5-9-30(28,29)10-6-15;21-17-4-2-15(3-5-17)18-14-24(20-22-8-1-9-23-20)10-11-25(18)19(26)16-6-12-29(27,28)13-7-16/h2-7,14,18,21H,8-13,15H2,1H3;2-7,14,18,20H,8-13,15H2,1H3;1-4,11-12,15,18H,5-10,13H2;1-5,8-9,16,18H,6-7,10-14H2.

What are the key properties of (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone?

(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone has a molecular weight of 1718.04 g/mol, XLogP of 9.29, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone is sourced from PubChem (CID 158538953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).