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

C12H13F3N2O3S — CID 103209878

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)8-20-6-4-10(19)17-11-16-7-9(21-11)3-1-2-5-18/h7,18H,2,4-6,8H2,(H,16,17,19)
InChIKeyPJJBOKFMLSWYTA-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.78
Rot. Bonds6

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

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103209878) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103209878
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)8-20-6-4-10(19)17-11-16-7-9(21-11)3-1-2-5-18/h7,18H,2,4-6,8H2,(H,16,17,19)
InChIKeyPJJBOKFMLSWYTA-UHFFFAOYSA-N
XLogP1.78
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.78
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 103209878) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)Nc1ncc(C#CCCO)s1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is PJJBOKFMLSWYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)8-20-6-4-10(19)17-11-16-7-9(21-11)3-1-2-5-18/h7,18H,2,4-6,8H2,(H,16,17,19).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 322.31 g/mol, XLogP of 1.78, 6 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]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103209878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).