[2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride

C17H22Cl2FN3OS — CID 119436403

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCC(N)C1CCCCN1C(=O)c1cnc(-c2ccccc2F)s1.Cl.Cl
InChIInChI=1S/C17H20FN3OS.2ClH/c1-11(19)14-8-4-5-9-21(14)17(22)15-10-20-16(23-15)12-6-2-3-7-13(12)18;;/h2-3,6-7,10-11,14H,4-5,8-9,19H2,1H3;2*1H
InChIKeyWVURSFRFPHTTES-UHFFFAOYSA-N
MW406.35 g/mol
LogP4.13
Rot. Bonds3

About [2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride

[2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride (PubChem CID 119436403) has the molecular formula C17H22Cl2FN3OS and a molecular weight of 406.35 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
PubChem CID119436403
Molecular FormulaC17H22Cl2FN3OS
Molecular Weight406.35 g/mol
Exact Mass405.08
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCC(N)C1CCCCN1C(=O)c1cnc(-c2ccccc2F)s1.Cl.Cl
InChIInChI=1S/C17H20FN3OS.2ClH/c1-11(19)14-8-4-5-9-21(14)17(22)15-10-20-16(23-15)12-6-2-3-7-13(12)18;;/h2-3,6-7,10-11,14H,4-5,8-9,19H2,1H3;2*1H
InChIKeyWVURSFRFPHTTES-UHFFFAOYSA-N
XLogP4.13
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119468293
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 103805490
[2-(1-aminoethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone;hydrochloride
CID 119437459
(3S,6R)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-6-methylpiperidine-3-carboxamide
CID 95583565
[2-(1-aminoethyl)piperidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107015847
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone
CID 95583496
[2-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119436610
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 119436216
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 124689358
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 55169920
[2-(1-aminoethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 63254989
[2-(1-aminoethyl)piperidin-1-yl]-(2-iodophenyl)methanone;hydrochloride
CID 119435517

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride (CID 119436403) is [2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride is CC(N)C1CCCCN1C(=O)c1cnc(-c2ccccc2F)s1.Cl.Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The InChIKey is WVURSFRFPHTTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS.2ClH/c1-11(19)14-8-4-5-9-21(14)17(22)15-10-20-16(23-15)12-6-2-3-7-13(12)18;;/h2-3,6-7,10-11,14H,4-5,8-9,19H2,1H3;2*1H.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
[2-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride has a molecular weight of 406.35 g/mol, XLogP of 4.13, 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-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 119436403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).