[2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone

C23H20N2OS — CID 175714419

IUPAC[2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1ncsc1-c1ccccc1)N1CCCCC1C#Cc1ccccc1
InChIInChI=1S/C23H20N2OS/c26-23(21-22(27-17-24-21)19-11-5-2-6-12-19)25-16-8-7-13-20(25)15-14-18-9-3-1-4-10-18/h1-6,9-12,17,20H,7-8,13,16H2
InChIKeyLYARAYGLBTUHOJ-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.86
Rot. Bonds2

About [2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone

[2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 175714419) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is [2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID175714419
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name[2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1ncsc1-c1ccccc1)N1CCCCC1C#Cc1ccccc1
InChIInChI=1S/C23H20N2OS/c26-23(21-22(27-17-24-21)19-11-5-2-6-12-19)25-16-8-7-13-20(25)15-14-18-9-3-1-4-10-18/h1-6,9-12,17,20H,7-8,13,16H2
InChIKeyLYARAYGLBTUHOJ-UHFFFAOYSA-N
XLogP4.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.86
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 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195
ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
5-phenyl-N-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 110650765
[(2S)-2-methylpiperidin-1-yl]-(5-phenylthiadiazol-4-yl)methanone
CID 95739175
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone
CID 110649513
(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
CID 24640330
N-ethyl-1-(5-phenyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-sulfonamide
CID 139011765
(5-phenyl-1,3-thiazol-4-yl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90422843
(2R)-1-benzyl-2-(2-phenylethynyl)piperidine
CID 177422623
5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
CID 168950758
(3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 132541243
1-azabicyclo[2.2.2]octan-3-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 59291268

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone (CID 175714419) is [2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone is O=C(c1ncsc1-c1ccccc1)N1CCCCC1C#Cc1ccccc1.
What is the InChIKey of [2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is LYARAYGLBTUHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c26-23(21-22(27-17-24-21)19-11-5-2-6-12-19)25-16-8-7-13-20(25)15-14-18-9-3-1-4-10-18/h1-6,9-12,17,20H,7-8,13,16H2.
What are the key properties of [2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone?
[2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 372.49 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 175714419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).