[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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Related Compounds

methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
CID 58227478
[2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 58227454
[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 51355372
[2-[2-(4-hydroxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 58227499
[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 53384866
[6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone
CID 70789081
(4,4-difluoropiperidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
CID 70789102
1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone
CID 58227437
N-cyclobutyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
CID 53384850
N-cyclobutyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide;hydrochloride
CID 53384878
3-cyclobutyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
CID 89478605
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061

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).