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

C18H24Cl3N3OS — CID 120816321

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCC1(C)CN(C(=O)Cc2csc(-c3ccccc3Cl)n2)CCC1N.Cl.Cl
InChIInChI=1S/C18H22ClN3OS.2ClH/c1-18(2)11-22(8-7-15(18)20)16(23)9-12-10-24-17(21-12)13-5-3-4-6-14(13)19;;/h3-6,10,15H,7-9,11,20H2,1-2H3;2*1H
InChIKeyCRKWLKXINPLFBR-UHFFFAOYSA-N
MW436.84 g/mol
LogP4.44
Rot. Bonds3

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

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (PubChem CID 120816321) has the molecular formula C18H24Cl3N3OS and a molecular weight of 436.84 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
PubChem CID120816321
Molecular FormulaC18H24Cl3N3OS
Molecular Weight436.84 g/mol
Exact Mass435.07
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCC1(C)CN(C(=O)Cc2csc(-c3ccccc3Cl)n2)CCC1N.Cl.Cl
InChIInChI=1S/C18H22ClN3OS.2ClH/c1-18(2)11-22(8-7-15(18)20)16(23)9-12-10-24-17(21-12)13-5-3-4-6-14(13)19;;/h3-6,10,15H,7-9,11,20H2,1-2H3;2*1H
InChIKeyCRKWLKXINPLFBR-UHFFFAOYSA-N
XLogP4.44
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120816488
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119411051
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120815553
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120817102
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 120818924
N-[4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
CID 120817223
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 134020651
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575158
(3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978191
(2R)-4-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 124704017
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-dichlorophenyl)ethanone
CID 120818845
N-(2-amino-2-methylpropyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119627873

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (CID 120816321) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is CC1(C)CN(C(=O)Cc2csc(-c3ccccc3Cl)n2)CCC1N.Cl.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The InChIKey is CRKWLKXINPLFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS.2ClH/c1-18(2)11-22(8-7-15(18)20)16(23)9-12-10-24-17(21-12)13-5-3-4-6-14(13)19;;/h3-6,10,15H,7-9,11,20H2,1-2H3;2*1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride has a molecular weight of 436.84 g/mol, XLogP of 4.44, 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-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is sourced from PubChem (CID 120816321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).