3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole

C26H23F3N2O3S2 — CID 2823121

IUPAC3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESO=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H23F3N2O3S2/c27-26(28,29)23-17-21(30-34-23)22-11-12-24(35-22)36(32,33)31-15-13-20(14-16-31)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,20,25H,13-16H2
InChIKeyHAGSIZXNWPZDAB-UHFFFAOYSA-N
MW532.61 g/mol
LogP6.65
Rot. Bonds6

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

3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 2823121) has the molecular formula C26H23F3N2O3S2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
PubChem CID2823121
Molecular FormulaC26H23F3N2O3S2
Molecular Weight532.61 g/mol
Exact Mass532.11
IUPAC Name3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESO=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H23F3N2O3S2/c27-26(28,29)23-17-21(30-34-23)22-11-12-24(35-22)36(32,33)31-15-13-20(14-16-31)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,20,25H,13-16H2
InChIKeyHAGSIZXNWPZDAB-UHFFFAOYSA-N
XLogP6.65
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (CID 2823121) is 3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCC(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is HAGSIZXNWPZDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3S2/c27-26(28,29)23-17-21(30-34-23)22-11-12-24(35-22)36(32,33)31-15-13-20(14-16-31)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,20,25H,13-16H2.
What are the key properties of 3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole has a molecular weight of 532.61 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 2823121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).