4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride

C17H19ClN2S — CID 16663136

IUPAC4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride
SMILESCc1nc(C#Cc2ccc(C3CCCCC3)nc2)cs1.Cl
InChIInChI=1S/C17H18N2S.ClH/c1-13-19-16(12-20-13)9-7-14-8-10-17(18-11-14)15-5-3-2-4-6-15;/h8,10-12,15H,2-6H2,1H3;1H
InChIKeyWAXBRHKBDHNSTH-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.72
Rot. Bonds1

About 4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride

4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride (PubChem CID 16663136) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride
PubChem CID16663136
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride
SMILESCc1nc(C#Cc2ccc(C3CCCCC3)nc2)cs1.Cl
InChIInChI=1S/C17H18N2S.ClH/c1-13-19-16(12-20-13)9-7-14-8-10-17(18-11-14)15-5-3-2-4-6-15;/h8,10-12,15H,2-6H2,1H3;1H
InChIKeyWAXBRHKBDHNSTH-UHFFFAOYSA-N
XLogP4.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.72
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

4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 16662328
4-[2-(6-tert-butyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole
CID 158206482
4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 16662193
2-cyclohexyl-5-methylpyridine
CID 83382376
[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride
CID 74982884
4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole
CID 140599820
[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol
CID 58443451
3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile
CID 16662948
2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride
CID 70087994
2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole
CID 16662881
2-methyl-4-[2-(6-methyl-2-pyridinyl)ethynyl]-1,3-thiazole
CID 67030887
5-tert-butyl-2-cyclohexylpyridine
CID 58094026

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride?
The IUPAC name of 4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride (CID 16663136) is 4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride is Cc1nc(C#Cc2ccc(C3CCCCC3)nc2)cs1.Cl.
What is the InChIKey of 4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride?
The InChIKey is WAXBRHKBDHNSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S.ClH/c1-13-19-16(12-20-13)9-7-14-8-10-17(18-11-14)15-5-3-2-4-6-15;/h8,10-12,15H,2-6H2,1H3;1H.
What are the key properties of 4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride?
4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride has a molecular weight of 318.87 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride is sourced from PubChem (CID 16663136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).