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

C20H20F3N3O4S2 — CID 50840056

IUPAC3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESCOc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)sc3C)CC2)c1
InChIInChI=1S/C20H20F3N3O4S2/c1-13-18(12-17(31-13)16-11-19(30-24-16)20(21,22)23)32(27,28)26-8-6-25(7-9-26)14-4-3-5-15(10-14)29-2/h3-5,10-12H,6-9H2,1-2H3
InChIKeyVPYRFJDCOYIAIK-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.25
Rot. Bonds5

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

3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 50840056) has the molecular formula C20H20F3N3O4S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
PubChem CID50840056
Molecular FormulaC20H20F3N3O4S2
Molecular Weight487.53 g/mol
Exact Mass487.08
IUPAC Name3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESCOc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)sc3C)CC2)c1
InChIInChI=1S/C20H20F3N3O4S2/c1-13-18(12-17(31-13)16-11-19(30-24-16)20(21,22)23)32(27,28)26-8-6-25(7-9-26)14-4-3-5-15(10-14)29-2/h3-5,10-12H,6-9H2,1-2H3
InChIKeyVPYRFJDCOYIAIK-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-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (CID 50840056) is 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)sc3C)CC2)c1.
What is the InChIKey of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is VPYRFJDCOYIAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S2/c1-13-18(12-17(31-13)16-11-19(30-24-16)20(21,22)23)32(27,28)26-8-6-25(7-9-26)14-4-3-5-15(10-14)29-2/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
3-[4-[4-(3-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-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 50840056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).