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

C21H24F3N3O3S2 — CID 118013392

IUPAC(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1ccc(C2CN(c3ccc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C21H24F3N3O3S2/c1-14-2-4-18(31-14)17-13-26(19-5-3-16(12-25-19)21(22,23)24)8-9-27(17)20(28)15-6-10-32(29,30)11-7-15/h2-5,12,15,17H,6-11,13H2,1H3
InChIKeyRHTKJTFNZXGBRS-UHFFFAOYSA-N
MW487.57 g/mol
LogP3.69
Rot. Bonds3

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

(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 118013392) has the molecular formula C21H24F3N3O3S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID118013392
Molecular FormulaC21H24F3N3O3S2
Molecular Weight487.57 g/mol
Exact Mass487.12
IUPAC Name(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1ccc(C2CN(c3ccc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C21H24F3N3O3S2/c1-14-2-4-18(31-14)17-13-26(19-5-3-16(12-25-19)21(22,23)24)8-9-27(17)20(28)15-6-10-32(29,30)11-7-15/h2-5,12,15,17H,6-11,13H2,1H3
InChIKeyRHTKJTFNZXGBRS-UHFFFAOYSA-N
XLogP3.69
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 118013392) is (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1ccc(C2CN(c3ccc(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)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is RHTKJTFNZXGBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S2/c1-14-2-4-18(31-14)17-13-26(19-5-3-16(12-25-19)21(22,23)24)8-9-27(17)20(28)15-6-10-32(29,30)11-7-15/h2-5,12,15,17H,6-11,13H2,1H3.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 487.57 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).