3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole

C19H18F3N3O3S2 — CID 20936242

IUPAC3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)on1
InChIInChI=1S/C19H18F3N3O3S2/c1-13-11-16(28-23-13)17-5-6-18(29-17)30(26,27)25-9-7-24(8-10-25)15-4-2-3-14(12-15)19(20,21)22/h2-6,11-12H,7-10H2,1H3
InChIKeyQPMWFCCBGPNYOS-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.24
Rot. Bonds4

About 3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole

3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole (PubChem CID 20936242) has the molecular formula C19H18F3N3O3S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole
PubChem CID20936242
Molecular FormulaC19H18F3N3O3S2
Molecular Weight457.50 g/mol
Exact Mass457.07
IUPAC Name3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)on1
InChIInChI=1S/C19H18F3N3O3S2/c1-13-11-16(28-23-13)17-5-6-18(29-17)30(26,27)25-9-7-24(8-10-25)15-4-2-3-14(12-15)19(20,21)22/h2-6,11-12H,7-10H2,1H3
InChIKeyQPMWFCCBGPNYOS-UHFFFAOYSA-N
XLogP4.24
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole (CID 20936242) is 3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole is Cc1cc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)on1.
What is the InChIKey of 3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole?
The InChIKey is QPMWFCCBGPNYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S2/c1-13-11-16(28-23-13)17-5-6-18(29-17)30(26,27)25-9-7-24(8-10-25)15-4-2-3-14(12-15)19(20,21)22/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole?
3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole has a molecular weight of 457.50 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole is sourced from PubChem (CID 20936242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).