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

C18H18N2O2S — CID 58227454

IUPAC[2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(C#Cc2ncc(C(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C18H18N2O2S/c1-22-15-7-5-6-14(12-15)8-9-17-19-13-16(23-17)18(21)20-10-3-2-4-11-20/h5-7,12-13H,2-4,10-11H2,1H3
InChIKeyDOHCCEBGTBPLFL-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.18
Rot. Bonds2

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

[2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 58227454) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is [2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
PubChem CID58227454
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name[2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(C#Cc2ncc(C(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C18H18N2O2S/c1-22-15-7-5-6-14(12-15)8-9-17-19-13-16(23-17)18(21)20-10-3-2-4-11-20/h5-7,12-13H,2-4,10-11H2,1H3
InChIKeyDOHCCEBGTBPLFL-UHFFFAOYSA-N
XLogP3.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(4-hydroxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 58227499
3-(3-methoxyphenyl)-1-piperidin-1-ylprop-2-yn-1-one
CID 134965190
[2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone
CID 51354791
[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 51355372
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
azepan-1-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109196797
(2-ethyl-1,3-thiazol-5-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 48572330
methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene
CID 144843117
N-(3-methoxyphenyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102944
(4-methoxythiophen-2-yl)-piperidin-1-ylmethanone
CID 79459949
[6-fluoro-4-(3-methoxyanilino)quinolin-3-yl]-piperidin-1-ylmethanone
CID 53001502
2-[4-(azocane-1-carbonyl)phenoxy]-N-(3-methoxyphenyl)acetamide
CID 51145616

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (CID 58227454) is [2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is COc1cccc(C#Cc2ncc(C(=O)N3CCCCC3)s2)c1.
What is the InChIKey of [2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is DOHCCEBGTBPLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-22-15-7-5-6-14(12-15)8-9-17-19-13-16(23-17)18(21)20-10-3-2-4-11-20/h5-7,12-13H,2-4,10-11H2,1H3.
What are the key properties of [2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
[2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 326.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58227454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).