[2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone

C17H14F2N2OS — CID 51354791

IUPAC[2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C(c1cnc(C#Cc2cccc(F)c2)s1)N1CCC(F)CC1
InChIInChI=1S/C17H14F2N2OS/c18-13-6-8-21(9-7-13)17(22)15-11-20-16(23-15)5-4-12-2-1-3-14(19)10-12/h1-3,10-11,13H,6-9H2
InChIKeyMLUMRKVSARELOW-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.26
Rot. Bonds1

About [2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone

[2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone (PubChem CID 51354791) has the molecular formula C17H14F2N2OS and a molecular weight of 332.38 g/mol. Its IUPAC name is [2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone
PubChem CID51354791
Molecular FormulaC17H14F2N2OS
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C(c1cnc(C#Cc2cccc(F)c2)s1)N1CCC(F)CC1
InChIInChI=1S/C17H14F2N2OS/c18-13-6-8-21(9-7-13)17(22)15-11-20-16(23-15)5-4-12-2-1-3-14(19)10-12/h1-3,10-11,13H,6-9H2
InChIKeyMLUMRKVSARELOW-UHFFFAOYSA-N
XLogP3.26
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.26
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-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone?
The IUPAC name of [2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone (CID 51354791) is [2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone.
What is the SMILES notation for [2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone?
The canonical SMILES for [2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone is O=C(c1cnc(C#Cc2cccc(F)c2)s1)N1CCC(F)CC1.
What is the InChIKey of [2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone?
The InChIKey is MLUMRKVSARELOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2OS/c18-13-6-8-21(9-7-13)17(22)15-11-20-16(23-15)5-4-12-2-1-3-14(19)10-12/h1-3,10-11,13H,6-9H2.
What are the key properties of [2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone?
[2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone has a molecular weight of 332.38 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone is sourced from PubChem (CID 51354791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).