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

C11H14N2O3S — CID 113374796

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide
SMILESCOC(C)C(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C11H14N2O3S/c1-8(16-2)10(15)13-11-12-7-9(17-11)5-3-4-6-14/h7-8,14H,4,6H2,1-2H3,(H,12,13,15)
InChIKeyZKBCBSYFJYEKQF-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.85
Rot. Bonds4

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

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide (PubChem CID 113374796) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide
PubChem CID113374796
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide
SMILESCOC(C)C(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C11H14N2O3S/c1-8(16-2)10(15)13-11-12-7-9(17-11)5-3-4-6-14/h7-8,14H,4,6H2,1-2H3,(H,12,13,15)
InChIKeyZKBCBSYFJYEKQF-UHFFFAOYSA-N
XLogP0.85
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.85
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-methoxypropanamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide (CID 113374796) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide is COC(C)C(=O)Nc1ncc(C#CCCO)s1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide?
The InChIKey is ZKBCBSYFJYEKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-8(16-2)10(15)13-11-12-7-9(17-11)5-3-4-6-14/h7-8,14H,4,6H2,1-2H3,(H,12,13,15).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide has a molecular weight of 254.31 g/mol, XLogP of 0.85, 4 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-methoxypropanamide is sourced from PubChem (CID 113374796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).