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

C20H19F3N2O3S2 — CID 50840219

IUPAC3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESO=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H19F3N2O3S2/c21-20(22,23)18-12-17(24-28-18)16-11-19(29-13-16)30(26,27)25-8-6-15(7-9-25)10-14-4-2-1-3-5-14/h1-5,11-13,15H,6-10H2
InChIKeyVPBAASRRDOUWKT-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.07
Rot. Bonds5

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

3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 50840219) has the molecular formula C20H19F3N2O3S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole
PubChem CID50840219
Molecular FormulaC20H19F3N2O3S2
Molecular Weight456.51 g/mol
Exact Mass456.08
IUPAC Name3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESO=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H19F3N2O3S2/c21-20(22,23)18-12-17(24-28-18)16-11-19(29-13-16)30(26,27)25-8-6-15(7-9-25)10-14-4-2-1-3-5-14/h1-5,11-13,15H,6-10H2
InChIKeyVPBAASRRDOUWKT-UHFFFAOYSA-N
XLogP5.07
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 50840132
N-[(2-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 46396342
N-[(2S)-2-phenylpropyl]-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 92884993
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
4-benzyl-1-(5-chlorothiophen-2-yl)sulfonylpiperidine
CID 2943089
3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 7222334
4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 86807998
4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
(4-benzylpiperidin-1-yl)-[5-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]methanone
CID 91949802
3-[4-ethyl-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-1,2-oxazole
CID 46396326
4-benzyl-1-(chloromethylsulfonyl)piperidine
CID 63666156
4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 21138806

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole (CID 50840219) is 3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole is O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is VPBAASRRDOUWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S2/c21-20(22,23)18-12-17(24-28-18)16-11-19(29-13-16)30(26,27)25-8-6-15(7-9-25)10-14-4-2-1-3-5-14/h1-5,11-13,15H,6-10H2.
What are the key properties of 3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole?
3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole has a molecular weight of 456.51 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-benzylpiperidin-1-yl)sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 50840219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).