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

C16H20Cl2FN3OS — CID 119467138

IUPAC[2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCCCN1C(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3OS.2ClH/c17-12-6-4-11(5-7-12)15-19-14(10-22-15)16(21)20-8-2-1-3-13(20)9-18;;/h4-7,10,13H,1-3,8-9,18H2;2*1H
InChIKeyTZBGTCDRIPOZSZ-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.75
Rot. Bonds3

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

[2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (PubChem CID 119467138) has the molecular formula C16H20Cl2FN3OS and a molecular weight of 392.33 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
PubChem CID119467138
Molecular FormulaC16H20Cl2FN3OS
Molecular Weight392.33 g/mol
Exact Mass391.07
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCCCN1C(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3OS.2ClH/c17-12-6-4-11(5-7-12)15-19-14(10-22-15)16(21)20-8-2-1-3-13(20)9-18;;/h4-7,10,13H,1-3,8-9,18H2;2*1H
InChIKeyTZBGTCDRIPOZSZ-UHFFFAOYSA-N
XLogP3.75
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119633830
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649559
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119632194
[2-(aminomethyl)piperidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119468776
[2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119468268
[(2S)-2-(aminomethyl)piperidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 124573522
[2-(aminomethyl)piperidin-1-yl]-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119466413
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824278
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone
CID 119633634
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119437020
azepan-1-yl-[1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]methanone
CID 17392352

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (CID 119467138) is [2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is Cl.Cl.NCC1CCCCN1C(=O)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The InChIKey is TZBGTCDRIPOZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS.2ClH/c17-12-6-4-11(5-7-12)15-19-14(10-22-15)16(21)20-8-2-1-3-13(20)9-18;;/h4-7,10,13H,1-3,8-9,18H2;2*1H.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
[2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride has a molecular weight of 392.33 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119467138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).