tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C20H24N4O3S — CID 69189160

IUPACtert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C)c1nnc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C20H24N4O3S/c1-18(2,3)27-17(25)24-19(4,5)26-12-20(24,6)16-23-22-15(28-16)14-9-7-13(11-21)8-10-14/h7-10H,12H2,1-6H3
InChIKeyCFTYEHMHKKSJNC-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 69189160) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID69189160
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Nametert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C)c1nnc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C20H24N4O3S/c1-18(2,3)27-17(25)24-19(4,5)26-12-20(24,6)16-23-22-15(28-16)14-9-7-13(11-21)8-10-14/h7-10H,12H2,1-6H3
InChIKeyCFTYEHMHKKSJNC-UHFFFAOYSA-N
XLogP4.30
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 69189160) is tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C)(C)OCC1(C)c1nnc(-c2ccc(C#N)cc2)s1.
What is the InChIKey of tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CFTYEHMHKKSJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-18(2,3)27-17(25)24-19(4,5)26-12-20(24,6)16-23-22-15(28-16)14-9-7-13(11-21)8-10-14/h7-10H,12H2,1-6H3.
What are the key properties of tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 69189160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).