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

C17H19F3N4O2S — CID 58242747

IUPAC1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)c1csc(C2CCCN(C(=O)Cn3nc(C(F)(F)F)cc3C)C2)n1
InChIInChI=1S/C17H19F3N4O2S/c1-10-6-14(17(18,19)20)22-24(10)8-15(26)23-5-3-4-12(7-23)16-21-13(9-27-16)11(2)25/h6,9,12H,3-5,7-8H2,1-2H3
InChIKeyCIVNEYJIHHRZLM-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.28
Rot. Bonds4

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

1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 58242747) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID58242747
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)c1csc(C2CCCN(C(=O)Cn3nc(C(F)(F)F)cc3C)C2)n1
InChIInChI=1S/C17H19F3N4O2S/c1-10-6-14(17(18,19)20)22-24(10)8-15(26)23-5-3-4-12(7-23)16-21-13(9-27-16)11(2)25/h6,9,12H,3-5,7-8H2,1-2H3
InChIKeyCIVNEYJIHHRZLM-UHFFFAOYSA-N
XLogP3.28
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 58242747) is 1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is CC(=O)c1csc(C2CCCN(C(=O)Cn3nc(C(F)(F)F)cc3C)C2)n1.
What is the InChIKey of 1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is CIVNEYJIHHRZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c1-10-6-14(17(18,19)20)22-24(10)8-15(26)23-5-3-4-12(7-23)16-21-13(9-27-16)11(2)25/h6,9,12H,3-5,7-8H2,1-2H3.
What are the key properties of 1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 400.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 58242747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).