tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C21H23F3N4O3S — CID 143728100

IUPACtert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1nnc(-c2ccc(C#N)c(C(F)(F)F)c2)s1
InChIInChI=1S/C21H23F3N4O3S/c1-18(2,3)31-17(29)28-19(4,5)30-11-20(28,6)16-27-26-15(32-16)12-7-8-13(10-25)14(9-12)21(22,23)24/h7-9H,11H2,1-6H3/t20-/m1/s1
InChIKeyMAFSIOKDCFEQQZ-HXUWFJFHSA-N
MW468.50 g/mol
LogP5.31
Rot. Bonds2

About tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 143728100) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID143728100
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Nametert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1nnc(-c2ccc(C#N)c(C(F)(F)F)c2)s1
InChIInChI=1S/C21H23F3N4O3S/c1-18(2,3)31-17(29)28-19(4,5)30-11-20(28,6)16-27-26-15(32-16)12-7-8-13(10-25)14(9-12)21(22,23)24/h7-9H,11H2,1-6H3/t20-/m1/s1
InChIKeyMAFSIOKDCFEQQZ-HXUWFJFHSA-N
XLogP5.31
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

4-[5-[4-Cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69189958
Tert-butyl 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 71085029
4-[5-[4-[(Z)-N'-hydroxycarbamimidoyl]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
CID 136337731
4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
CID 136594282
tert-butyl (4S)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 143728130
4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 154299614
Tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 69189160
tert-butyl (4R)-4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 69189161
4-[5-(4-Cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69197359
Tert-butyl 2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 71085461
tert-butyl (4S)-4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 143728089
tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 143728099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 143728100) is tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1nnc(-c2ccc(C#N)c(C(F)(F)F)c2)s1.
What is the InChIKey of tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MAFSIOKDCFEQQZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-18(2,3)31-17(29)28-19(4,5)30-11-20(28,6)16-27-26-15(32-16)12-7-8-13(10-25)14(9-12)21(22,23)24/h7-9H,11H2,1-6H3/t20-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 468.50 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 143728100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).