[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride

C17H22Cl3N3OS — CID 119437020

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCC(N)C1CCCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1.Cl.Cl
InChIInChI=1S/C17H20ClN3OS.2ClH/c1-11(19)15-4-2-3-9-21(15)17(22)14-10-23-16(20-14)12-5-7-13(18)8-6-12;;/h5-8,10-11,15H,2-4,9,19H2,1H3;2*1H
InChIKeyQXWGYWFAPFJTJY-UHFFFAOYSA-N
MW422.81 g/mol
LogP4.65
Rot. Bonds3

About [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride

[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (PubChem CID 119437020) has the molecular formula C17H22Cl3N3OS and a molecular weight of 422.81 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
PubChem CID119437020
Molecular FormulaC17H22Cl3N3OS
Molecular Weight422.81 g/mol
Exact Mass421.05
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCC(N)C1CCCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1.Cl.Cl
InChIInChI=1S/C17H20ClN3OS.2ClH/c1-11(19)15-4-2-3-9-21(15)17(22)14-10-23-16(20-14)12-5-7-13(18)8-6-12;;/h5-8,10-11,15H,2-4,9,19H2,1H3;2*1H
InChIKeyQXWGYWFAPFJTJY-UHFFFAOYSA-N
XLogP4.65
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119436422
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 124689404
1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 119175795
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119633830
[2-(1-aminoethyl)piperidin-1-yl]-(7-chloroquinolin-2-yl)methanone;dihydrochloride
CID 119435711
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-phenylpyrrolidin-1-yl)methanone
CID 24658232
[2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119467138
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 9489559
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride
CID 119472822
[2-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119436610
1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55600493
N-butan-2-yl-3-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide
CID 60608994

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (CID 119437020) is [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is CC(N)C1CCCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1.Cl.Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The InChIKey is QXWGYWFAPFJTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS.2ClH/c1-11(19)15-4-2-3-9-21(15)17(22)14-10-23-16(20-14)12-5-7-13(18)8-6-12;;/h5-8,10-11,15H,2-4,9,19H2,1H3;2*1H.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride has a molecular weight of 422.81 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119437020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).