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

C19H27Cl2N3O3S — CID 119468701

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCOc1ccc(-c2nc(CC(=O)N3CCCCC3CN)cs2)cc1OC.Cl.Cl
InChIInChI=1S/C19H25N3O3S.2ClH/c1-24-16-7-6-13(9-17(16)25-2)19-21-14(12-26-19)10-18(23)22-8-4-3-5-15(22)11-20;;/h6-7,9,12,15H,3-5,8,10-11,20H2,1-2H3;2*1H
InChIKeyPMBGATRZLQNHPE-UHFFFAOYSA-N
MW448.42 g/mol
LogP3.55
Rot. Bonds6

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

1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (PubChem CID 119468701) has the molecular formula C19H27Cl2N3O3S and a molecular weight of 448.42 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
PubChem CID119468701
Molecular FormulaC19H27Cl2N3O3S
Molecular Weight448.42 g/mol
Exact Mass447.12
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCOc1ccc(-c2nc(CC(=O)N3CCCCC3CN)cs2)cc1OC.Cl.Cl
InChIInChI=1S/C19H25N3O3S.2ClH/c1-24-16-7-6-13(9-17(16)25-2)19-21-14(12-26-19)10-18(23)22-8-4-3-5-15(22)11-20;;/h6-7,9,12,15H,3-5,8,10-11,20H2,1-2H3;2*1H
InChIKeyPMBGATRZLQNHPE-UHFFFAOYSA-N
XLogP3.55
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119468149
1-[2-(aminomethyl)piperidin-1-yl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 119469802
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51564093
(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 39334602
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 119633380
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 55452896
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119466190
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 4823194
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 46655966
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 16879258
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119632087
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 51148007

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (CID 119468701) is 1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is COc1ccc(-c2nc(CC(=O)N3CCCCC3CN)cs2)cc1OC.Cl.Cl.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The InChIKey is PMBGATRZLQNHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S.2ClH/c1-24-16-7-6-13(9-17(16)25-2)19-21-14(12-26-19)10-18(23)22-8-4-3-5-15(22)11-20;;/h6-7,9,12,15H,3-5,8,10-11,20H2,1-2H3;2*1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride has a molecular weight of 448.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119468701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).