[5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone

C23H22F3N3O2S — CID 70167063

IUPAC[5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESCN(C)c1ccc(-c2oc(-c3ccc(C(F)(F)F)cc3)nc2C(=O)N2CCSCC2)cc1
InChIInChI=1S/C23H22F3N3O2S/c1-28(2)18-9-5-15(6-10-18)20-19(22(30)29-11-13-32-14-12-29)27-21(31-20)16-3-7-17(8-4-16)23(24,25)26/h3-10H,11-14H2,1-2H3
InChIKeyZLHQVFINHBWCKN-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.28
Rot. Bonds4

About [5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone

[5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 70167063) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is [5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID70167063
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC Name[5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESCN(C)c1ccc(-c2oc(-c3ccc(C(F)(F)F)cc3)nc2C(=O)N2CCSCC2)cc1
InChIInChI=1S/C23H22F3N3O2S/c1-28(2)18-9-5-15(6-10-18)20-19(22(30)29-11-13-32-14-12-29)27-21(31-20)16-3-7-17(8-4-16)23(24,25)26/h3-10H,11-14H2,1-2H3
InChIKeyZLHQVFINHBWCKN-UHFFFAOYSA-N
XLogP5.28
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone (CID 70167063) is [5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone is CN(C)c1ccc(-c2oc(-c3ccc(C(F)(F)F)cc3)nc2C(=O)N2CCSCC2)cc1.
What is the InChIKey of [5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is ZLHQVFINHBWCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-28(2)18-9-5-15(6-10-18)20-19(22(30)29-11-13-32-14-12-29)27-21(31-20)16-3-7-17(8-4-16)23(24,25)26/h3-10H,11-14H2,1-2H3.
What are the key properties of [5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone?
[5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 461.51 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 70167063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).