2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride

C18H22ClN3S — CID 68533517

IUPAC2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride
SMILESCc1cccc(C#CCN2CCN(c3nccs3)CC2C)c1.Cl
InChIInChI=1S/C18H21N3S.ClH/c1-15-5-3-6-17(13-15)7-4-9-20-10-11-21(14-16(20)2)18-19-8-12-22-18;/h3,5-6,8,12-13,16H,9-11,14H2,1-2H3;1H
InChIKeyVWLDCGFLYYJGPZ-UHFFFAOYSA-N
MW347.92 g/mol
LogP3.44
Rot. Bonds2

About 2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride

2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride (PubChem CID 68533517) has the molecular formula C18H22ClN3S and a molecular weight of 347.92 g/mol. Its IUPAC name is 2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride
PubChem CID68533517
Molecular FormulaC18H22ClN3S
Molecular Weight347.92 g/mol
Exact Mass347.12
IUPAC Name2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride
SMILESCc1cccc(C#CCN2CCN(c3nccs3)CC2C)c1.Cl
InChIInChI=1S/C18H21N3S.ClH/c1-15-5-3-6-17(13-15)7-4-9-20-10-11-21(14-16(20)2)18-19-8-12-22-18;/h3,5-6,8,12-13,16H,9-11,14H2,1-2H3;1H
InChIKeyVWLDCGFLYYJGPZ-UHFFFAOYSA-N
XLogP3.44
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.92
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole
CID 68530802
2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68530712
1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 11587661
2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68530558
2-[4-[3-(4-methylthiophen-2-yl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68532199
3-methyl-N-[[1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]benzenesulfonamide
CID 90621892
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one
CID 11516738
3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 11493816
3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 68528116
2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68528637
(2-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29031368
N,N-dimethyl-1-(1,3-thiazol-2-yl)pyrrolidin-3-amine
CID 130709244

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride?
The IUPAC name of 2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride (CID 68533517) is 2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride.
What is the SMILES notation for 2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride?
The canonical SMILES for 2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride is Cc1cccc(C#CCN2CCN(c3nccs3)CC2C)c1.Cl.
What is the InChIKey of 2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride?
The InChIKey is VWLDCGFLYYJGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S.ClH/c1-15-5-3-6-17(13-15)7-4-9-20-10-11-21(14-16(20)2)18-19-8-12-22-18;/h3,5-6,8,12-13,16H,9-11,14H2,1-2H3;1H.
What are the key properties of 2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride?
2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride has a molecular weight of 347.92 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride is sourced from PubChem (CID 68533517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).