(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C20H23F3N4O3S2 — CID 118013389

IUPAC(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C2CN(c3ncc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C20H23F3N4O3S2/c1-13-2-3-17(31-13)16-12-26(19-24-10-15(11-25-19)20(21,22)23)6-7-27(16)18(28)14-4-8-32(29,30)9-5-14/h2-3,10-11,14,16H,4-9,12H2,1H3
InChIKeyPUOPRQOELFBKGK-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.08
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 118013389) has the molecular formula C20H23F3N4O3S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID118013389
Molecular FormulaC20H23F3N4O3S2
Molecular Weight488.56 g/mol
Exact Mass488.12
IUPAC Name(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C2CN(c3ncc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C20H23F3N4O3S2/c1-13-2-3-17(31-13)16-12-26(19-24-10-15(11-25-19)20(21,22)23)6-7-27(16)18(28)14-4-8-32(29,30)9-5-14/h2-3,10-11,14,16H,4-9,12H2,1H3
InChIKeyPUOPRQOELFBKGK-UHFFFAOYSA-N
XLogP3.08
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 118013389) is (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is Cc1ccc(C2CN(c3ncc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is PUOPRQOELFBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S2/c1-13-2-3-17(31-13)16-12-26(19-24-10-15(11-25-19)20(21,22)23)6-7-27(16)18(28)14-4-8-32(29,30)9-5-14/h2-3,10-11,14,16H,4-9,12H2,1H3.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 488.56 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).