1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C17H20F3N5OS — CID 88890668

IUPAC1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILES[H]/N=C(\C)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1
InChIInChI=1S/C17H20F3N5OS/c1-10-7-14(17(18,19)20)23-25(10)8-15(26)24-5-3-12(4-6-24)16-22-13(9-27-16)11(2)21/h7,9,12,21H,3-6,8H2,1-2H3/b21-11+
InChIKeyDMOSCWLZUIJMTF-SRZZPIQSSA-N
MW399.44 g/mol
LogP3.46
Rot. Bonds4

About 1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 88890668) has the molecular formula C17H20F3N5OS and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID88890668
Molecular FormulaC17H20F3N5OS
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILES[H]/N=C(\C)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1
InChIInChI=1S/C17H20F3N5OS/c1-10-7-14(17(18,19)20)23-25(10)8-15(26)24-5-3-12(4-6-24)16-22-13(9-27-16)11(2)21/h7,9,12,21H,3-6,8H2,1-2H3/b21-11+
InChIKeyDMOSCWLZUIJMTF-SRZZPIQSSA-N
XLogP3.46
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 88890668) is 1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is [H]/N=C(\C)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1.
What is the InChIKey of 1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is DMOSCWLZUIJMTF-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H20F3N5OS/c1-10-7-14(17(18,19)20)23-25(10)8-15(26)24-5-3-12(4-6-24)16-22-13(9-27-16)11(2)21/h7,9,12,21H,3-6,8H2,1-2H3/b21-11+.
What are the key properties of 1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 399.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethanimidoyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 88890668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).