(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C43H51F6N7O4S4 — CID 157403282

About (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 157403282) has the molecular formula C43H51F6N7O4S4 and a molecular weight of 972.18 g/mol. Its IUPAC name is (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 157403282
• Molecular Formula: C43H51F6N7O4S4
• Molecular Weight: 972.18 g/mol
• Exact Mass: 971.28
• IUPAC Name: (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
• SMILES: C=S1(=O)CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2c2ccc(C)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2c2ccc(C)s2)CC1
• InChI: InChI=1S/C22H26F3N3O2S2.C21H25F3N4O2S2/c1-15-3-5-19(31-15)18-14-27(20-6-4-17(13-26-20)22(23,24)25)9-10-28(18)21(29)16-7-11-32(2,30)12-8-16;1-14-3-4-18(31-14)17-13-27(20-25-11-16(12-26-20)21(22,23)24)7-8-28(17)19(29)15-5-9-32(2,30)10-6-15/h3-6,13,16,18H,2,7-12,14H2,1H3;3-4,11-12,15,17H,2,5-10,13H2,1H3
• InChIKey: BNKQBPKRVJZZID-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 119.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.18
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 157403282) is (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is C=S1(=O)CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2c2ccc(C)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2c2ccc(C)s2)CC1.

What is the InChIKey of (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The InChIKey is BNKQBPKRVJZZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2S2.C21H25F3N4O2S2/c1-15-3-5-19(31-15)18-14-27(20-6-4-17(13-26-20)22(23,24)25)9-10-28(18)21(29)16-7-11-32(2,30)12-8-16;1-14-3-4-18(31-14)17-13-27(20-25-11-16(12-26-20)21(22,23)24)7-8-28(17)19(29)15-5-9-32(2,30)10-6-15/h3-6,13,16,18H,2,7-12,14H2,1H3;3-4,11-12,15,17H,2,5-10,13H2,1H3.

What are the key properties of (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 972.18 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 157403282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).