[2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone

C86H99ClF6N14O12S5 — CID 158363177

About [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone

[2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone (PubChem CID 158363177) has the molecular formula C86H99ClF6N14O12S5 and a molecular weight of 1830.60 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 158363177
• Molecular Formula: C86H99ClF6N14O12S5
• Molecular Weight: 1830.60 g/mol
• Exact Mass: 1828.58
• IUPAC Name: [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3cccc(F)c3)C2)cn1.Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3cccc(F)c3)C2)nc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)cc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)CC1c1ccc(Cl)s1
• InChI: InChI=1S/2C22H26FN3O3S.C21H25ClN4O3S2.C21H22F4N4O3S/c1-16-5-6-20(14-24-16)25-9-10-26(21(15-25)18-3-2-4-19(23)13-18)22(27)17-7-11-30(28,29)12-8-17;1-16-5-6-21(24-14-16)25-9-10-26(20(15-25)18-3-2-4-19(23)13-18)22(27)17-7-11-30(28,29)12-8-17;22-19-4-3-18(30-19)17-13-25(16-11-23-20(24-12-16)14-1-2-14)7-8-26(17)21(27)15-5-9-31(28,29)10-6-15;22-16-3-1-14(2-4-16)17-13-28(19-12-26-18(11-27-19)21(23,24)25)7-8-29(17)20(30)15-5-9-33(31,32)10-6-15/h2-6,13-14,17,21H,7-12,15H2,1H3;2-6,13-14,17,20H,7-12,15H2,1H3;3-4,11-12,14-15,17H,1-2,5-10,13H2;1-4,11-12,15,17H,5-10,13H2/t;;;17-/m...1/s1
• InChIKey: GTSGIYUIVBRZAL-SFXRAUSLSA-N
• XLogP: 11.62
• TPSA: 308.10 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.60
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone (CID 158363177) is [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3cccc(F)c3)C2)cn1.Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3cccc(F)c3)C2)nc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)cc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)CC1c1ccc(Cl)s1.

What is the InChIKey of [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone?

The InChIKey is GTSGIYUIVBRZAL-SFXRAUSLSA-N. The full InChI is InChI=1S/2C22H26FN3O3S.C21H25ClN4O3S2.C21H22F4N4O3S/c1-16-5-6-20(14-24-16)25-9-10-26(21(15-25)18-3-2-4-19(23)13-18)22(27)17-7-11-30(28,29)12-8-17;1-16-5-6-21(24-14-16)25-9-10-26(20(15-25)18-3-2-4-19(23)13-18)22(27)17-7-11-30(28,29)12-8-17;22-19-4-3-18(30-19)17-13-25(16-11-23-20(24-12-16)14-1-2-14)7-8-26(17)21(27)15-5-9-31(28,29)10-6-15;22-16-3-1-14(2-4-16)17-13-28(19-12-26-18(11-27-19)21(23,24)25)7-8-29(17)20(30)15-5-9-33(31,32)10-6-15/h2-6,13-14,17,21H,7-12,15H2,1H3;2-6,13-14,17,20H,7-12,15H2,1H3;3-4,11-12,14-15,17H,1-2,5-10,13H2;1-4,11-12,15,17H,5-10,13H2/t;;;17-/m...1/s1.

What are the key properties of [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone?

[2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone has a molecular weight of 1830.60 g/mol, XLogP of 11.62, 13 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 158363177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).