[2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

C69H81ClF5N11O6S4 — CID 159948073

About [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

[2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 159948073) has the molecular formula C69H81ClF5N11O6S4 and a molecular weight of 1419.19 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 159948073
• Molecular Formula: C69H81ClF5N11O6S4
• Molecular Weight: 1419.19 g/mol
• Exact Mass: 1417.49
• IUPAC Name: [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• SMILES: C=S1(=O)CCC(C(=O)N2CCN(c3ccc(C4CC4)nc3)CC2c2cccc(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2c2ccc(F)cc2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C4CC4)nc3)CC2c2ccc(Cl)s2)CC1
• InChI: InChI=1S/C25H30FN3O2S.C22H27ClN4O2S2.C22H24F4N4O2S/c1-32(31)13-9-19(10-14-32)25(30)29-12-11-28(17-24(29)20-3-2-4-21(26)15-20)22-7-8-23(27-16-22)18-5-6-18;1-31(29)10-6-16(7-11-31)22(28)27-9-8-26(14-18(27)19-4-5-20(23)30-19)17-12-24-21(25-13-17)15-2-3-15;1-33(32)10-6-16(7-11-33)21(31)30-9-8-29(14-18(30)15-2-4-17(23)5-3-15)20-13-27-19(12-28-20)22(24,25)26/h2-4,7-8,15-16,18-19,24H,1,5-6,9-14,17H2;4-5,12-13,15-16,18H,1-3,6-11,14H2;2-5,12-13,16,18H,1,6-11,14H2
• InChIKey: OBSZKLYRCFYZAY-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 186.31 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.19
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 159948073) is [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

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

The canonical SMILES for [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3ccc(C4CC4)nc3)CC2c2cccc(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2c2ccc(F)cc2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C4CC4)nc3)CC2c2ccc(Cl)s2)CC1.

What is the InChIKey of [2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The InChIKey is OBSZKLYRCFYZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2S.C22H27ClN4O2S2.C22H24F4N4O2S/c1-32(31)13-9-19(10-14-32)25(30)29-12-11-28(17-24(29)20-3-2-4-21(26)15-20)22-7-8-23(27-16-22)18-5-6-18;1-31(29)10-6-16(7-11-31)22(28)27-9-8-26(14-18(27)19-4-5-20(23)30-19)17-12-24-21(25-13-17)15-2-3-15;1-33(32)10-6-16(7-11-33)21(31)30-9-8-29(14-18(30)15-2-4-17(23)5-3-15)20-13-27-19(12-28-20)22(24,25)26/h2-4,7-8,15-16,18-19,24H,1,5-6,9-14,17H2;4-5,12-13,15-16,18H,1-3,6-11,14H2;2-5,12-13,16,18H,1,6-11,14H2.

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

[2-(5-chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 1419.19 g/mol, XLogP of 10.35, 11 rotatable bonds, 0 hydrogen bond donors, and 15 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-methylidene-1-oxothian-4-yl)methanone;[4-(6-cyclopropyl-3-pyridinyl)-2-(3-fluorophenyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 159948073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).