1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one

C10H11N3OS — CID 11615486

IUPAC1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C10H11N3OS/c1-2-9(14)12-4-6-13(7-5-12)10-11-3-8-15-10/h1,3,8H,4-7H2
InChIKeyRSEMYXZDTZNYFB-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.42
Rot. Bonds1

About 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one

1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one (PubChem CID 11615486) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
PubChem CID11615486
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C10H11N3OS/c1-2-9(14)12-4-6-13(7-5-12)10-11-3-8-15-10/h1,3,8H,4-7H2
InChIKeyRSEMYXZDTZNYFB-UHFFFAOYSA-N
XLogP0.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one (CID 11615486) is 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one is C#CC(=O)N1CCN(c2nccs2)CC1.
What is the InChIKey of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is RSEMYXZDTZNYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-2-9(14)12-4-6-13(7-5-12)10-11-3-8-15-10/h1,3,8H,4-7H2.
What are the key properties of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 221.28 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 11615486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).