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

C12H14F2N2O3S — CID 103209880

IUPAC3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCOCC(F)F)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H14F2N2O3S/c13-10(14)8-19-6-4-11(18)16-12-15-7-9(20-12)3-1-2-5-17/h7,10,17H,2,4-6,8H2,(H,15,16,18)
InChIKeyYLMBXGKRUPPSSU-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.49
Rot. Bonds7

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

3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 103209880) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide
PubChem CID103209880
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCOCC(F)F)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H14F2N2O3S/c13-10(14)8-19-6-4-11(18)16-12-15-7-9(20-12)3-1-2-5-17/h7,10,17H,2,4-6,8H2,(H,15,16,18)
InChIKeyYLMBXGKRUPPSSU-UHFFFAOYSA-N
XLogP1.49
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide (CID 103209880) is 3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide is O=C(CCOCC(F)F)Nc1ncc(C#CCCO)s1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is YLMBXGKRUPPSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c13-10(14)8-19-6-4-11(18)16-12-15-7-9(20-12)3-1-2-5-17/h7,10,17H,2,4-6,8H2,(H,15,16,18).
What are the key properties of 3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 304.32 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 103209880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).