[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride

C17H22Cl2FN3OS — CID 119648906

IUPAC[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)c1csc(Cc2ccccc2F)n1.Cl.Cl
InChIInChI=1S/C17H20FN3OS.2ClH/c1-19-10-13-6-4-8-21(13)17(22)15-11-23-16(20-15)9-12-5-2-3-7-14(12)18;;/h2-3,5,7,11,13,19H,4,6,8-10H2,1H3;2*1H
InChIKeyIXMCUFHCKTXTTB-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.54
Rot. Bonds5

About [2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride

[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119648906) has the molecular formula C17H22Cl2FN3OS and a molecular weight of 406.35 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119648906
Molecular FormulaC17H22Cl2FN3OS
Molecular Weight406.35 g/mol
Exact Mass405.08
IUPAC Name[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)c1csc(Cc2ccccc2F)n1.Cl.Cl
InChIInChI=1S/C17H20FN3OS.2ClH/c1-19-10-13-6-4-8-21(13)17(22)15-11-23-16(20-15)9-12-5-2-3-7-14(12)18;;/h2-3,5,7,11,13,19H,4,6,8-10H2,1H3;2*1H
InChIKeyIXMCUFHCKTXTTB-UHFFFAOYSA-N
XLogP3.54
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119651638
[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone
CID 136545307
(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 99639921
[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119651203
(2,3-dimethylpiperazin-1-yl)-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120572291
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649559
[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 119651204
[2-(methylaminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone;dihydrochloride
CID 119651815
[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 124595892
1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166749
3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124702022
3-(2-fluorophenyl)-2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651746

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119648906) is [2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is CNCC1CCCN1C(=O)c1csc(Cc2ccccc2F)n1.Cl.Cl.
What is the InChIKey of [2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is IXMCUFHCKTXTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS.2ClH/c1-19-10-13-6-4-8-21(13)17(22)15-11-23-16(20-15)9-12-5-2-3-7-14(12)18;;/h2-3,5,7,11,13,19H,4,6,8-10H2,1H3;2*1H.
What are the key properties of [2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 406.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119648906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).