[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone

C17H16N2OS — CID 51049976

IUPAC[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(C#Cc2ccccc2)s1)N1CCCCC1
InChIInChI=1S/C17H16N2OS/c20-17(19-11-5-2-6-12-19)15-13-18-16(21-15)10-9-14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,11-12H2
InChIKeyRKNXXSOFHBIZJU-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.17
Rot. Bonds1

About [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone

[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 51049976) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
PubChem CID51049976
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(C#Cc2ccccc2)s1)N1CCCCC1
InChIInChI=1S/C17H16N2OS/c20-17(19-11-5-2-6-12-19)15-13-18-16(21-15)10-9-14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,11-12H2
InChIKeyRKNXXSOFHBIZJU-UHFFFAOYSA-N
XLogP3.17
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.17
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 [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (CID 51049976) is [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is O=C(c1cnc(C#Cc2ccccc2)s1)N1CCCCC1.
What is the InChIKey of [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is RKNXXSOFHBIZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c20-17(19-11-5-2-6-12-19)15-13-18-16(21-15)10-9-14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,11-12H2.
What are the key properties of [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 296.39 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 51049976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).