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

C11H11F3N2O3S — CID 103209879

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)7-19-6-9(18)16-10-15-5-8(20-10)3-1-2-4-17/h5,17H,2,4,6-7H2,(H,15,16,18)
InChIKeyNJYHRBYYCFFFRN-UHFFFAOYSA-N
MW308.28 g/mol
LogP1.39
Rot. Bonds5

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

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103209879) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103209879
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)7-19-6-9(18)16-10-15-5-8(20-10)3-1-2-4-17/h5,17H,2,4,6-7H2,(H,15,16,18)
InChIKeyNJYHRBYYCFFFRN-UHFFFAOYSA-N
XLogP1.39
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 103209879) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide is O=C(COCC(F)(F)F)Nc1ncc(C#CCCO)s1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is NJYHRBYYCFFFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c12-11(13,14)7-19-6-9(18)16-10-15-5-8(20-10)3-1-2-4-17/h5,17H,2,4,6-7H2,(H,15,16,18).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 308.28 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103209879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).