N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide

C26H33F3N2O4S — CID 71205507

IUPACN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCCC2CCCO2)s1
InChIInChI=1S/C26H33F3N2O4S/c1-25(2,3)22-16-31(15-19-7-5-12-34-19)24(36-22)30-23(32)20-14-17(26(27,28)29)8-9-21(20)35-13-10-18-6-4-11-33-18/h8-9,14,16,18-19H,4-7,10-13,15H2,1-3H3/b30-24+/t18?,19-/m1/s1
InChIKeyIRRFQEGVVUUEPH-VDDGZTFGSA-N
MW526.62 g/mol
LogP5.73
Rot. Bonds7

About N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide (PubChem CID 71205507) has the molecular formula C26H33F3N2O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide
PubChem CID71205507
Molecular FormulaC26H33F3N2O4S
Molecular Weight526.62 g/mol
Exact Mass526.21
IUPAC NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCCC2CCCO2)s1
InChIInChI=1S/C26H33F3N2O4S/c1-25(2,3)22-16-31(15-19-7-5-12-34-19)24(36-22)30-23(32)20-14-17(26(27,28)29)8-9-21(20)35-13-10-18-6-4-11-33-18/h8-9,14,16,18-19H,4-7,10-13,15H2,1-3H3/b30-24+/t18?,19-/m1/s1
InChIKeyIRRFQEGVVUUEPH-VDDGZTFGSA-N
XLogP5.73
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide (CID 71205507) is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide is CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCCC2CCCO2)s1.
What is the InChIKey of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide?
The InChIKey is IRRFQEGVVUUEPH-VDDGZTFGSA-N. The full InChI is InChI=1S/C26H33F3N2O4S/c1-25(2,3)22-16-31(15-19-7-5-12-34-19)24(36-22)30-23(32)20-14-17(26(27,28)29)8-9-21(20)35-13-10-18-6-4-11-33-18/h8-9,14,16,18-19H,4-7,10-13,15H2,1-3H3/b30-24+/t18?,19-/m1/s1.
What are the key properties of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide?
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 526.62 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 71205507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).