2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride

C17H23Cl2N3OS — CID 119580568

IUPAC2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCc1cccc(-c2nc(CC(=O)N3CCNC(C)C3)cs2)c1.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-12-4-3-5-14(8-12)17-19-15(11-22-17)9-16(21)20-7-6-18-13(2)10-20;;/h3-5,8,11,13,18H,6-7,9-10H2,1-2H3;2*1H
InChIKeyQMPRXOTYNVGSPV-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.32
Rot. Bonds3

About 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride

2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 119580568) has the molecular formula C17H23Cl2N3OS and a molecular weight of 388.36 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID119580568
Molecular FormulaC17H23Cl2N3OS
Molecular Weight388.36 g/mol
Exact Mass387.09
IUPAC Name2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCc1cccc(-c2nc(CC(=O)N3CCNC(C)C3)cs2)c1.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-12-4-3-5-14(8-12)17-19-15(11-22-17)9-16(21)20-7-6-18-13(2)10-20;;/h3-5,8,11,13,18H,6-7,9-10H2,1-2H3;2*1H
InChIKeyQMPRXOTYNVGSPV-UHFFFAOYSA-N
XLogP3.32
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119580085
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119580120
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119580121
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119596548
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 39305192
2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 124691937
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 27041100
1-(2,3-dimethylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 120570378
1-(2,3-dimethylpiperazin-1-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 120572827
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-(2-methylpiperidin-3-yl)acetamide;dihydrochloride
CID 120574533
(3-methylpiperazin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119580533

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride (CID 119580568) is 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride is Cc1cccc(-c2nc(CC(=O)N3CCNC(C)C3)cs2)c1.Cl.Cl.
What is the InChIKey of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is QMPRXOTYNVGSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.2ClH/c1-12-4-3-5-14(8-12)17-19-15(11-22-17)9-16(21)20-7-6-18-13(2)10-20;;/h3-5,8,11,13,18H,6-7,9-10H2,1-2H3;2*1H.
What are the key properties of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride?
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 388.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119580568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).