6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid

C16H16F3N3O4S — CID 154892022

IUPAC6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(=O)[nH]1)N1CCCCC1c1nccs1
InChIInChI=1S/C14H15N3O2S.C2HF3O2/c18-12-6-3-4-10(16-12)14(19)17-8-2-1-5-11(17)13-15-7-9-20-13;3-2(4,5)1(6)7/h3-4,6-7,9,11H,1-2,5,8H2,(H,16,18);(H,6,7)
InChIKeyFRNQQEGLANGGDP-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.83
Rot. Bonds2

About 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid

6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 154892022) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID154892022
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(=O)[nH]1)N1CCCCC1c1nccs1
InChIInChI=1S/C14H15N3O2S.C2HF3O2/c18-12-6-3-4-10(16-12)14(19)17-8-2-1-5-11(17)13-15-7-9-20-13;3-2(4,5)1(6)7/h3-4,6-7,9,11H,1-2,5,8H2,(H,16,18);(H,6,7)
InChIKeyFRNQQEGLANGGDP-UHFFFAOYSA-N
XLogP2.83
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid (CID 154892022) is 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(=O)[nH]1)N1CCCCC1c1nccs1.
What is the InChIKey of 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is FRNQQEGLANGGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S.C2HF3O2/c18-12-6-3-4-10(16-12)14(19)17-8-2-1-5-11(17)13-15-7-9-20-13;3-2(4,5)1(6)7/h3-4,6-7,9,11H,1-2,5,8H2,(H,16,18);(H,6,7).
What are the key properties of 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid?
6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 403.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154892022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).