tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane

C20H26F3N3O3S — CID 145143237

IUPACtert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane
SMILESCC.Cc1cccc(-c2nc(C(N)=O)c(N(CC(F)(F)F)C(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C18H20F3N3O3S.C2H6/c1-10-6-5-7-11(8-10)14-23-12(13(22)25)15(28-14)24(9-18(19,20)21)16(26)27-17(2,3)4;1-2/h5-8H,9H2,1-4H3,(H2,22,25);1-2H3
InChIKeyIJLOXSBADJMWAC-UHFFFAOYSA-N
MW445.51 g/mol
LogP5.55
Rot. Bonds4

About tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane

tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane (PubChem CID 145143237) has the molecular formula C20H26F3N3O3S and a molecular weight of 445.51 g/mol. Its IUPAC name is tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane
PubChem CID145143237
Molecular FormulaC20H26F3N3O3S
Molecular Weight445.51 g/mol
Exact Mass445.16
IUPAC Nametert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane
SMILESCC.Cc1cccc(-c2nc(C(N)=O)c(N(CC(F)(F)F)C(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C18H20F3N3O3S.C2H6/c1-10-6-5-7-11(8-10)14-23-12(13(22)25)15(28-14)24(9-18(19,20)21)16(26)27-17(2,3)4;1-2/h5-8H,9H2,1-4H3,(H2,22,25);1-2H3
InChIKeyIJLOXSBADJMWAC-UHFFFAOYSA-N
XLogP5.55
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane?
The IUPAC name of tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane (CID 145143237) is tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane.
What is the SMILES notation for tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane?
The canonical SMILES for tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane is CC.Cc1cccc(-c2nc(C(N)=O)c(N(CC(F)(F)F)C(=O)OC(C)(C)C)s2)c1.
What is the InChIKey of tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane?
The InChIKey is IJLOXSBADJMWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S.C2H6/c1-10-6-5-7-11(8-10)14-23-12(13(22)25)15(28-14)24(9-18(19,20)21)16(26)27-17(2,3)4;1-2/h5-8H,9H2,1-4H3,(H2,22,25);1-2H3.
What are the key properties of tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane?
tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane has a molecular weight of 445.51 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane is sourced from PubChem (CID 145143237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).