(4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride

C17H23Cl2N3OS — CID 120819742

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
SMILESCC1(C)CN(C(=O)c2csc(-c3ccccc3)n2)CCC1N.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-17(2)11-20(9-8-14(17)18)16(21)13-10-22-15(19-13)12-6-4-3-5-7-12;;/h3-7,10,14H,8-9,11,18H2,1-2H3;2*1H
InChIKeyCOQQPPUNJNHIFU-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.85
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride (PubChem CID 120819742) has the molecular formula C17H23Cl2N3OS and a molecular weight of 388.36 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
PubChem CID120819742
Molecular FormulaC17H23Cl2N3OS
Molecular Weight388.36 g/mol
Exact Mass387.09
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
SMILESCC1(C)CN(C(=O)c2csc(-c3ccccc3)n2)CCC1N.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-17(2)11-20(9-8-14(17)18)16(21)13-10-22-15(19-13)12-6-4-3-5-7-12;;/h3-7,10,14H,8-9,11,18H2,1-2H3;2*1H
InChIKeyCOQQPPUNJNHIFU-UHFFFAOYSA-N
XLogP3.85
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 120819745
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120816488
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
(3,5-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 51204784
[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286859
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 58924870
(3-methylpiperazin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119580533
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(furan-2-yl)-1,2-oxazol-3-yl]methanone;hydrochloride
CID 120818638
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone;dihydrochloride
CID 120813991
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120815553
1-[4-[(4S,5S)-5-hydroxy-1-(2-phenyl-1,3-thiazole-4-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
CID 110164459

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride (CID 120819742) is (4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride is CC1(C)CN(C(=O)c2csc(-c3ccccc3)n2)CCC1N.Cl.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride?
The InChIKey is COQQPPUNJNHIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.2ClH/c1-17(2)11-20(9-8-14(17)18)16(21)13-10-22-15(19-13)12-6-4-3-5-7-12;;/h3-7,10,14H,8-9,11,18H2,1-2H3;2*1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride has a molecular weight of 388.36 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 120819742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).