tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate

C21H28F3N3O3S — CID 126719617

IUPACtert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCN(CCCOc1ccc(-c2ncc(CNC(=O)OC(C)(C)C)s2)cc1)CC(F)(F)F
InChIInChI=1S/C21H28F3N3O3S/c1-20(2,3)30-19(28)26-13-17-12-25-18(31-17)15-6-8-16(9-7-15)29-11-5-10-27(4)14-21(22,23)24/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,26,28)
InChIKeyUBNZFBWYVKCWPG-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.10
Rot. Bonds9

About tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate

tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 126719617) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
PubChem CID126719617
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC Nametert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCN(CCCOc1ccc(-c2ncc(CNC(=O)OC(C)(C)C)s2)cc1)CC(F)(F)F
InChIInChI=1S/C21H28F3N3O3S/c1-20(2,3)30-19(28)26-13-17-12-25-18(31-17)15-6-8-16(9-7-15)29-11-5-10-27(4)14-21(22,23)24/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,26,28)
InChIKeyUBNZFBWYVKCWPG-UHFFFAOYSA-N
XLogP5.10
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate (CID 126719617) is tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate is CN(CCCOc1ccc(-c2ncc(CNC(=O)OC(C)(C)C)s2)cc1)CC(F)(F)F.
What is the InChIKey of tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The InChIKey is UBNZFBWYVKCWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O3S/c1-20(2,3)30-19(28)26-13-17-12-25-18(31-17)15-6-8-16(9-7-15)29-11-5-10-27(4)14-21(22,23)24/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 459.53 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126719617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).