1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride

C18H24Cl2FN3OS — CID 120815553

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCC1(C)CN(C(=O)Cc2csc(-c3cccc(F)c3)n2)CCC1N.Cl.Cl
InChIInChI=1S/C18H22FN3OS.2ClH/c1-18(2)11-22(7-6-15(18)20)16(23)9-14-10-24-17(21-14)12-4-3-5-13(19)8-12;;/h3-5,8,10,15H,6-7,9,11,20H2,1-2H3;2*1H
InChIKeyZQZNWBDVAYCCDB-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.92
Rot. Bonds3

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (PubChem CID 120815553) has the molecular formula C18H24Cl2FN3OS and a molecular weight of 420.38 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
PubChem CID120815553
Molecular FormulaC18H24Cl2FN3OS
Molecular Weight420.38 g/mol
Exact Mass419.10
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCC1(C)CN(C(=O)Cc2csc(-c3cccc(F)c3)n2)CCC1N.Cl.Cl
InChIInChI=1S/C18H22FN3OS.2ClH/c1-18(2)11-22(7-6-15(18)20)16(23)9-14-10-24-17(21-14)12-4-3-5-13(19)8-12;;/h3-5,8,10,15H,6-7,9,11,20H2,1-2H3;2*1H
InChIKeyZQZNWBDVAYCCDB-UHFFFAOYSA-N
XLogP3.92
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 120818924
1-(4-aminopiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119372925
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120817102
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 120805349
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120816321
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026607
(3S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 94176937
N-[4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
CID 120817223
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120816781
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 120656620
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 30837593
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120819742

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (CID 120815553) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is CC1(C)CN(C(=O)Cc2csc(-c3cccc(F)c3)n2)CCC1N.Cl.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The InChIKey is ZQZNWBDVAYCCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS.2ClH/c1-18(2)11-22(7-6-15(18)20)16(23)9-14-10-24-17(21-14)12-4-3-5-13(19)8-12;;/h3-5,8,10,15H,6-7,9,11,20H2,1-2H3;2*1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride has a molecular weight of 420.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is sourced from PubChem (CID 120815553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).