1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride

C17H25Cl2N3O2S — CID 119595120

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCc1ccc(-c2nc(CC(=O)N3CCCC(C(C)N)C3)cs2)o1.Cl.Cl
InChIInChI=1S/C17H23N3O2S.2ClH/c1-11-5-6-15(22-11)17-19-14(10-23-17)8-16(21)20-7-3-4-13(9-20)12(2)18;;/h5-6,10,12-13H,3-4,7-9,18H2,1-2H3;2*1H
InChIKeyRGMOEUVHVUBSSX-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.68
Rot. Bonds4

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (PubChem CID 119595120) has the molecular formula C17H25Cl2N3O2S and a molecular weight of 406.38 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
PubChem CID119595120
Molecular FormulaC17H25Cl2N3O2S
Molecular Weight406.38 g/mol
Exact Mass405.10
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCc1ccc(-c2nc(CC(=O)N3CCCC(C(C)N)C3)cs2)o1.Cl.Cl
InChIInChI=1S/C17H23N3O2S.2ClH/c1-11-5-6-15(22-11)17-19-14(10-23-17)8-16(21)20-7-3-4-13(9-20)12(2)18;;/h5-6,10,12-13H,3-4,7-9,18H2,1-2H3;2*1H
InChIKeyRGMOEUVHVUBSSX-UHFFFAOYSA-N
XLogP3.68
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidin-3-yl]propanamide
CID 51132636
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119596548
1-(4-aminopiperidin-1-yl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119375215
1-(4-tert-butyl-3-hydroxypiperidin-1-yl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 75447508
1-[4-(methylaminomethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119545183
1-(4-methoxypiperidin-1-yl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 56811934
1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119355602
(2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 122116283
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 119650689
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119593429
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-1-[2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 119036636
(3aS,6aR)-2-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681881

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (CID 119595120) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is Cc1ccc(-c2nc(CC(=O)N3CCCC(C(C)N)C3)cs2)o1.Cl.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The InChIKey is RGMOEUVHVUBSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.2ClH/c1-11-5-6-15(22-11)17-19-14(10-23-17)8-16(21)20-7-3-4-13(9-20)12(2)18;;/h5-6,10,12-13H,3-4,7-9,18H2,1-2H3;2*1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride has a molecular weight of 406.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119595120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).