2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride

C19H30Cl3N3S2 — CID 3021519

IUPAC2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride
SMILESCCSc1nc(C)c(CCN2CCN(c3ccccc3C)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C19H27N3S2.3ClH/c1-4-23-19-20-16(3)18(24-19)9-10-21-11-13-22(14-12-21)17-8-6-5-7-15(17)2;;;/h5-8H,4,9-14H2,1-3H3;3*1H
InChIKeyNWAGQVMDAMESDM-UHFFFAOYSA-N
MW470.96 g/mol
LogP5.50
Rot. Bonds6

About 2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride

2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride (PubChem CID 3021519) has the molecular formula C19H30Cl3N3S2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride.

Molecular Properties

Compound Name2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride
PubChem CID3021519
Molecular FormulaC19H30Cl3N3S2
Molecular Weight470.96 g/mol
Exact Mass469.09
IUPAC Name2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride
SMILESCCSc1nc(C)c(CCN2CCN(c3ccccc3C)CC2)s1.Cl.Cl.Cl
InChIInChI=1S/C19H27N3S2.3ClH/c1-4-23-19-20-16(3)18(24-19)9-10-21-11-13-22(14-12-21)17-8-6-5-7-15(17)2;;;/h5-8H,4,9-14H2,1-3H3;3*1H
InChIKeyNWAGQVMDAMESDM-UHFFFAOYSA-N
XLogP5.50
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride with MolForge

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Related Compounds

2-[(1,6-Dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium
CID 4649033
1-Benzyl-4-(2-phenyl-thiazol-4-ylmethyl)-piperazine
CID 12050196
1-[(4-Phenyl-1,3-thiazol-2-yl)methyl]piperidine
CID 236968
1-Phenyl-4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine
CID 6937303
Dimethyl-[2-(5-methyl-4-phenyl-thiazol-2-ylsulfanyl)-ethyl]-amine
CID 44374298
4,5-Diphenyl-2-(3-(piperidin-1-yl)propylthio)thiazole
CID 52946282
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 56827347
2-[(E)-(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium
CID 135547819
2-(2-Chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 22200645
2-[(E)-1-[4-methyl-2-(4-piperidin-1-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155543590
4-[(4-Ethylpiperazin-1-yl)methyl]-2-phenyl-1,3-thiazole
CID 6456181
Piperazine, 1-(2-(4-methyl-5-thiazolyl)ethyl)-4-phenyl-, dihydrochloride
CID 3021496

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride?
The IUPAC name of 2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride (CID 3021519) is 2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride.
What is the SMILES notation for 2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride?
The canonical SMILES for 2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride is CCSc1nc(C)c(CCN2CCN(c3ccccc3C)CC2)s1.Cl.Cl.Cl.
What is the InChIKey of 2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride?
The InChIKey is NWAGQVMDAMESDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3S2.3ClH/c1-4-23-19-20-16(3)18(24-19)9-10-21-11-13-22(14-12-21)17-8-6-5-7-15(17)2;;;/h5-8H,4,9-14H2,1-3H3;3*1H.
What are the key properties of 2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride?
2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride has a molecular weight of 470.96 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazole;trihydrochloride is sourced from PubChem (CID 3021519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).