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

C19H27Cl2N3OS — CID 119596548

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCc1cccc(-c2nc(CC(=O)N3CCCC(C(C)N)C3)cs2)c1.Cl.Cl
InChIInChI=1S/C19H25N3OS.2ClH/c1-13-5-3-6-15(9-13)19-21-17(12-24-19)10-18(23)22-8-4-7-16(11-22)14(2)20;;/h3,5-6,9,12,14,16H,4,7-8,10-11,20H2,1-2H3;2*1H
InChIKeyYATPDJFDYMOHRL-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.09
Rot. Bonds4

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

1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (PubChem CID 119596548) has the molecular formula C19H27Cl2N3OS and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
PubChem CID119596548
Molecular FormulaC19H27Cl2N3OS
Molecular Weight416.42 g/mol
Exact Mass415.13
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCc1cccc(-c2nc(CC(=O)N3CCCC(C(C)N)C3)cs2)c1.Cl.Cl
InChIInChI=1S/C19H25N3OS.2ClH/c1-13-5-3-6-15(9-13)19-21-17(12-24-19)10-18(23)22-8-4-7-16(11-22)14(2)20;;/h3,5-6,9,12,14,16H,4,7-8,10-11,20H2,1-2H3;2*1H
InChIKeyYATPDJFDYMOHRL-UHFFFAOYSA-N
XLogP4.09
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119595120
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119580568
[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 119594242
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119492797
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride
CID 86777585
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026607
1-[3-(methylamino)piperidin-1-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 119488489
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
N-cyclopropyl-1-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide
CID 78857638
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 110333425
(3S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 94176937
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 124691937

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (CID 119596548) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is Cc1cccc(-c2nc(CC(=O)N3CCCC(C(C)N)C3)cs2)c1.Cl.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The InChIKey is YATPDJFDYMOHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.2ClH/c1-13-5-3-6-15(9-13)19-21-17(12-24-19)10-18(23)22-8-4-7-16(11-22)14(2)20;;/h3,5-6,9,12,14,16H,4,7-8,10-11,20H2,1-2H3;2*1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride has a molecular weight of 416.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119596548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).