2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C19H23F3N2OS2 — CID 59559838

IUPAC2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCCC(C)SC(C)c1ccccc1NC(=O)c1sc(C)nc1C(F)(F)F
InChIInChI=1S/C19H23F3N2OS2/c1-5-8-11(2)26-12(3)14-9-6-7-10-15(14)24-18(25)16-17(19(20,21)22)23-13(4)27-16/h6-7,9-12H,5,8H2,1-4H3,(H,24,25)
InChIKeyKYSDHOHUTWPCEX-UHFFFAOYSA-N
MW416.53 g/mol
LogP6.71
Rot. Bonds7

About 2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 59559838) has the molecular formula C19H23F3N2OS2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID59559838
Molecular FormulaC19H23F3N2OS2
Molecular Weight416.53 g/mol
Exact Mass416.12
IUPAC Name2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCCC(C)SC(C)c1ccccc1NC(=O)c1sc(C)nc1C(F)(F)F
InChIInChI=1S/C19H23F3N2OS2/c1-5-8-11(2)26-12(3)14-9-6-7-10-15(14)24-18(25)16-17(19(20,21)22)23-13(4)27-16/h6-7,9-12H,5,8H2,1-4H3,(H,24,25)
InChIKeyKYSDHOHUTWPCEX-UHFFFAOYSA-N
XLogP6.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 59559838) is 2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CCCC(C)SC(C)c1ccccc1NC(=O)c1sc(C)nc1C(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is KYSDHOHUTWPCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2OS2/c1-5-8-11(2)26-12(3)14-9-6-7-10-15(14)24-18(25)16-17(19(20,21)22)23-13(4)27-16/h6-7,9-12H,5,8H2,1-4H3,(H,24,25).
What are the key properties of 2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59559838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).