(1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C21H23F3N2O3S2 — CID 118013345

IUPAC(1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1c1cccs1
InChIInChI=1S/C21H23F3N2O3S2/c22-21(23,24)16-3-5-17(6-4-16)25-9-10-26(18(14-25)19-2-1-11-30-19)20(27)15-7-12-31(28,29)13-8-15/h1-6,11,15,18H,7-10,12-14H2
InChIKeySLKYBRZEZAXYCM-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.98
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 118013345) has the molecular formula C21H23F3N2O3S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID118013345
Molecular FormulaC21H23F3N2O3S2
Molecular Weight472.55 g/mol
Exact Mass472.11
IUPAC Name(1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1c1cccs1
InChIInChI=1S/C21H23F3N2O3S2/c22-21(23,24)16-3-5-17(6-4-16)25-9-10-26(18(14-25)19-2-1-11-30-19)20(27)15-7-12-31(28,29)13-8-15/h1-6,11,15,18H,7-10,12-14H2
InChIKeySLKYBRZEZAXYCM-UHFFFAOYSA-N
XLogP3.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 118013345) is (1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1c1cccs1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is SLKYBRZEZAXYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S2/c22-21(23,24)16-3-5-17(6-4-16)25-9-10-26(18(14-25)19-2-1-11-30-19)20(27)15-7-12-31(28,29)13-8-15/h1-6,11,15,18H,7-10,12-14H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 472.55 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).