3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide

C10H9F3N2O2S — CID 60803679

IUPAC3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide
SMILESO=C(CC(F)(F)F)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C10H9F3N2O2S/c11-10(12,13)5-8(17)15-9-14-6-7(18-9)3-1-2-4-16/h6,16H,2,4-5H2,(H,14,15,17)
InChIKeyNRYQNEXQASAEQY-UHFFFAOYSA-N
MW278.25 g/mol
LogP1.77
Rot. Bonds3

About 3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide

3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 60803679) has the molecular formula C10H9F3N2O2S and a molecular weight of 278.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide
PubChem CID60803679
Molecular FormulaC10H9F3N2O2S
Molecular Weight278.25 g/mol
Exact Mass278.03
IUPAC Name3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide
SMILESO=C(CC(F)(F)F)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C10H9F3N2O2S/c11-10(12,13)5-8(17)15-9-14-6-7(18-9)3-1-2-4-16/h6,16H,2,4-5H2,(H,14,15,17)
InChIKeyNRYQNEXQASAEQY-UHFFFAOYSA-N
XLogP1.77
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide (CID 60803679) is 3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide is O=C(CC(F)(F)F)Nc1ncc(C#CCCO)s1.
What is the InChIKey of 3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is NRYQNEXQASAEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2S/c11-10(12,13)5-8(17)15-9-14-6-7(18-9)3-1-2-4-16/h6,16H,2,4-5H2,(H,14,15,17).
What are the key properties of 3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 278.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 60803679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).