N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

C24H23F3N2O4S — CID 156771332

IUPACN-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(Cc1csc(COc2ccc(C(F)(F)F)cc2)n1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23F3N2O4S/c1-15(2)10-29(23(30)16-3-8-20-21(9-16)33-14-32-20)11-18-13-34-22(28-18)12-31-19-6-4-17(5-7-19)24(25,26)27/h3-9,13,15H,10-12,14H2,1-2H3
InChIKeyHFGQFLPREQEYOZ-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.77
Rot. Bonds8

About N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 156771332) has the molecular formula C24H23F3N2O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID156771332
Molecular FormulaC24H23F3N2O4S
Molecular Weight492.52 g/mol
Exact Mass492.13
IUPAC NameN-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(Cc1csc(COc2ccc(C(F)(F)F)cc2)n1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23F3N2O4S/c1-15(2)10-29(23(30)16-3-8-20-21(9-16)33-14-32-20)11-18-13-34-22(28-18)12-31-19-6-4-17(5-7-19)24(25,26)27/h3-9,13,15H,10-12,14H2,1-2H3
InChIKeyHFGQFLPREQEYOZ-UHFFFAOYSA-N
XLogP5.77
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 156771332) is N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is CC(C)CN(Cc1csc(COc2ccc(C(F)(F)F)cc2)n1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HFGQFLPREQEYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4S/c1-15(2)10-29(23(30)16-3-8-20-21(9-16)33-14-32-20)11-18-13-34-22(28-18)12-31-19-6-4-17(5-7-19)24(25,26)27/h3-9,13,15H,10-12,14H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 156771332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).