4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide

C16H19F3N4O3S — CID 78864839

IUPAC4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C16H19F3N4O3S/c1-8-9(2)22-23(4)15(25)11(8)14-21-10(3)12(27-14)13(24)20-5-6-26-7-16(17,18)19/h5-7H2,1-4H3,(H,20,24)
InChIKeyPKRHYHDQSIGAHT-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.14
Rot. Bonds6

About 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide

4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide (PubChem CID 78864839) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
PubChem CID78864839
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C16H19F3N4O3S/c1-8-9(2)22-23(4)15(25)11(8)14-21-10(3)12(27-14)13(24)20-5-6-26-7-16(17,18)19/h5-7H2,1-4H3,(H,20,24)
InChIKeyPKRHYHDQSIGAHT-UHFFFAOYSA-N
XLogP2.14
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide (CID 78864839) is 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide is Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is PKRHYHDQSIGAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-8-9(2)22-23(4)15(25)11(8)14-21-10(3)12(27-14)13(24)20-5-6-26-7-16(17,18)19/h5-7H2,1-4H3,(H,20,24).
What are the key properties of 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide?
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 404.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 78864839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).