1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone

C12H14N2OS — CID 58181372

IUPAC1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
SMILESC#Cc1csc(C2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C12H14N2OS/c1-3-11-8-16-12(13-11)10-4-6-14(7-5-10)9(2)15/h1,8,10H,4-7H2,2H3
InChIKeyHJVKDTFFBDGDPE-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.85
Rot. Bonds1

About 1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone

1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 58181372) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
PubChem CID58181372
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
SMILESC#Cc1csc(C2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C12H14N2OS/c1-3-11-8-16-12(13-11)10-4-6-14(7-5-10)9(2)15/h1,8,10H,4-7H2,2H3
InChIKeyHJVKDTFFBDGDPE-UHFFFAOYSA-N
XLogP1.85
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone (CID 58181372) is 1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone is C#Cc1csc(C2CCN(C(C)=O)CC2)n1.
What is the InChIKey of 1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is HJVKDTFFBDGDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-3-11-8-16-12(13-11)10-4-6-14(7-5-10)9(2)15/h1,8,10H,4-7H2,2H3.
What are the key properties of 1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 234.32 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 58181372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).