[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride

C15H16ClF2N3OS — CID 119632194

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1csc(-c2c(F)cccc2F)n1
InChIInChI=1S/C15H15F2N3OS.ClH/c16-10-4-1-5-11(17)13(10)14-19-12(8-22-14)15(21)20-6-2-3-9(20)7-18;/h1,4-5,8-9H,2-3,6-7,18H2;1H
InChIKeyJHEBBOJFWUAYBJ-UHFFFAOYSA-N
MW359.83 g/mol
LogP3.07
Rot. Bonds3

About [2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride (PubChem CID 119632194) has the molecular formula C15H16ClF2N3OS and a molecular weight of 359.83 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
PubChem CID119632194
Molecular FormulaC15H16ClF2N3OS
Molecular Weight359.83 g/mol
Exact Mass359.07
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1csc(-c2c(F)cccc2F)n1
InChIInChI=1S/C15H15F2N3OS.ClH/c16-10-4-1-5-11(17)13(10)14-19-12(8-22-14)15(21)20-6-2-3-9(20)7-18;/h1,4-5,8-9H,2-3,6-7,18H2;1H
InChIKeyJHEBBOJFWUAYBJ-UHFFFAOYSA-N
XLogP3.07
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119467138
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119633830
[(2S)-2-(aminomethyl)piperidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 124573522
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone
CID 119633634
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119651638
[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-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119466413
[2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119468268
[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]methanone
CID 136584874
[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570547
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]methanone
CID 168858628
(2R)-1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370414

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride (CID 119632194) is [2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride is Cl.NCC1CCCN1C(=O)c1csc(-c2c(F)cccc2F)n1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The InChIKey is JHEBBOJFWUAYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3OS.ClH/c16-10-4-1-5-11(17)13(10)14-19-12(8-22-14)15(21)20-6-2-3-9(20)7-18;/h1,4-5,8-9H,2-3,6-7,18H2;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride has a molecular weight of 359.83 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119632194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).