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

C19H20F4N4O3S2 — CID 118013325

IUPAC(1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1ccc(F)s1
InChIInChI=1S/C19H20F4N4O3S2/c20-16-2-1-15(31-16)14-11-26(18-24-9-13(10-25-18)19(21,22)23)5-6-27(14)17(28)12-3-7-32(29,30)8-4-12/h1-2,9-10,12,14H,3-8,11H2
InChIKeyAJCPJIWACCYMTI-UHFFFAOYSA-N
MW492.52 g/mol
LogP2.91
Rot. Bonds3

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

(1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 118013325) has the molecular formula C19H20F4N4O3S2 and a molecular weight of 492.52 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID118013325
Molecular FormulaC19H20F4N4O3S2
Molecular Weight492.52 g/mol
Exact Mass492.09
IUPAC Name(1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1ccc(F)s1
InChIInChI=1S/C19H20F4N4O3S2/c20-16-2-1-15(31-16)14-11-26(18-24-9-13(10-25-18)19(21,22)23)5-6-27(14)17(28)12-3-7-32(29,30)8-4-12/h1-2,9-10,12,14H,3-8,11H2
InChIKeyAJCPJIWACCYMTI-UHFFFAOYSA-N
XLogP2.91
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 52.91
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-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 118013325) is (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-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-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1ccc(F)s1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is AJCPJIWACCYMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O3S2/c20-16-2-1-15(31-16)14-11-26(18-24-9-13(10-25-18)19(21,22)23)5-6-27(14)17(28)12-3-7-32(29,30)8-4-12/h1-2,9-10,12,14H,3-8,11H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 492.52 g/mol, XLogP of 2.91, 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-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).