1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone

C13H13F3N2O2S — CID 90154000

IUPAC1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone
SMILESCCCCOCc1nc2cc(C(=O)C(F)(F)F)cnc2s1
InChIInChI=1S/C13H13F3N2O2S/c1-2-3-4-20-7-10-18-9-5-8(6-17-12(9)21-10)11(19)13(14,15)16/h5-6H,2-4,7H2,1H3
InChIKeyQDZYOBYCRAQYQE-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.75
Rot. Bonds6

About 1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone

1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone (PubChem CID 90154000) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone
PubChem CID90154000
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone
SMILESCCCCOCc1nc2cc(C(=O)C(F)(F)F)cnc2s1
InChIInChI=1S/C13H13F3N2O2S/c1-2-3-4-20-7-10-18-9-5-8(6-17-12(9)21-10)11(19)13(14,15)16/h5-6H,2-4,7H2,1H3
InChIKeyQDZYOBYCRAQYQE-UHFFFAOYSA-N
XLogP3.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone (CID 90154000) is 1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone is CCCCOCc1nc2cc(C(=O)C(F)(F)F)cnc2s1.
What is the InChIKey of 1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone?
The InChIKey is QDZYOBYCRAQYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-2-3-4-20-7-10-18-9-5-8(6-17-12(9)21-10)11(19)13(14,15)16/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone?
1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone has a molecular weight of 318.32 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butoxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 90154000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).