3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole

C20H20F3N3O4S2 — CID 50840043

IUPAC3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)sc2C)CC1
InChIInChI=1S/C20H20F3N3O4S2/c1-13-18(12-17(31-13)14-11-19(30-24-14)20(21,22)23)32(27,28)26-9-7-25(8-10-26)15-5-3-4-6-16(15)29-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyWUHJEBSDPMGOBZ-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.25
Rot. Bonds5

About 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole

3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 50840043) has the molecular formula C20H20F3N3O4S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
PubChem CID50840043
Molecular FormulaC20H20F3N3O4S2
Molecular Weight487.53 g/mol
Exact Mass487.08
IUPAC Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)sc2C)CC1
InChIInChI=1S/C20H20F3N3O4S2/c1-13-18(12-17(31-13)14-11-19(30-24-14)20(21,22)23)32(27,28)26-9-7-25(8-10-26)15-5-3-4-6-16(15)29-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyWUHJEBSDPMGOBZ-UHFFFAOYSA-N
XLogP4.25
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (CID 50840043) is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is COc1ccccc1N1CCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)sc2C)CC1.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is WUHJEBSDPMGOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S2/c1-13-18(12-17(31-13)14-11-19(30-24-14)20(21,22)23)32(27,28)26-9-7-25(8-10-26)15-5-3-4-6-16(15)29-2/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole has a molecular weight of 487.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 50840043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).