N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline

C21H21F3N4OS2 — CID 126478403

IUPACN,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
SMILESCN(C)c1ccc(C2NCC(CSc3nc(-c4cccs4)cc(C(F)(F)F)n3)O2)cc1
InChIInChI=1S/C21H21F3N4OS2/c1-28(2)14-7-5-13(6-8-14)19-25-11-15(29-19)12-31-20-26-16(17-4-3-9-30-17)10-18(27-20)21(22,23)24/h3-10,15,19,25H,11-12H2,1-2H3
InChIKeyXLBGJGDUTGBOHD-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.07
Rot. Bonds6

About N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline

N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline (PubChem CID 126478403) has the molecular formula C21H21F3N4OS2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
PubChem CID126478403
Molecular FormulaC21H21F3N4OS2
Molecular Weight466.55 g/mol
Exact Mass466.11
IUPAC NameN,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
SMILESCN(C)c1ccc(C2NCC(CSc3nc(-c4cccs4)cc(C(F)(F)F)n3)O2)cc1
InChIInChI=1S/C21H21F3N4OS2/c1-28(2)14-7-5-13(6-8-14)19-25-11-15(29-19)12-31-20-26-16(17-4-3-9-30-17)10-18(27-20)21(22,23)24/h3-10,15,19,25H,11-12H2,1-2H3
InChIKeyXLBGJGDUTGBOHD-UHFFFAOYSA-N
XLogP5.07
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline (CID 126478403) is N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline is CN(C)c1ccc(C2NCC(CSc3nc(-c4cccs4)cc(C(F)(F)F)n3)O2)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline?
The InChIKey is XLBGJGDUTGBOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS2/c1-28(2)14-7-5-13(6-8-14)19-25-11-15(29-19)12-31-20-26-16(17-4-3-9-30-17)10-18(27-20)21(22,23)24/h3-10,15,19,25H,11-12H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline?
N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline has a molecular weight of 466.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline is sourced from PubChem (CID 126478403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).