2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide

C17H15F3N4O2S — CID 55803421

IUPAC2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)NCCOc3ccc(C(F)(F)F)cc3)cs2)cn1
InChIInChI=1S/C17H15F3N4O2S/c1-24-9-11(8-22-24)16-23-14(10-27-16)15(25)21-6-7-26-13-4-2-12(3-5-13)17(18,19)20/h2-5,8-10H,6-7H2,1H3,(H,21,25)
InChIKeyHXVYHFVQEWVGBN-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.37
Rot. Bonds6

About 2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide

2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 55803421) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID55803421
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)NCCOc3ccc(C(F)(F)F)cc3)cs2)cn1
InChIInChI=1S/C17H15F3N4O2S/c1-24-9-11(8-22-24)16-23-14(10-27-16)15(25)21-6-7-26-13-4-2-12(3-5-13)17(18,19)20/h2-5,8-10H,6-7H2,1H3,(H,21,25)
InChIKeyHXVYHFVQEWVGBN-UHFFFAOYSA-N
XLogP3.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.37
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 2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide (CID 55803421) is 2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide is Cn1cc(-c2nc(C(=O)NCCOc3ccc(C(F)(F)F)cc3)cs2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HXVYHFVQEWVGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-24-9-11(8-22-24)16-23-14(10-27-16)15(25)21-6-7-26-13-4-2-12(3-5-13)17(18,19)20/h2-5,8-10H,6-7H2,1H3,(H,21,25).
What are the key properties of 2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide?
2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 396.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55803421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).