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

C16H20Cl2FN3OS — CID 119651638

IUPAC[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)c1csc(-c2ccccc2F)n1.Cl.Cl
InChIInChI=1S/C16H18FN3OS.2ClH/c1-18-9-11-5-4-8-20(11)16(21)14-10-22-15(19-14)12-6-2-3-7-13(12)17;;/h2-3,6-7,10-11,18H,4-5,8-9H2,1H3;2*1H
InChIKeySQEPQIMUAKBGIK-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.62
Rot. Bonds4

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

[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119651638) has the molecular formula C16H20Cl2FN3OS and a molecular weight of 392.33 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119651638
Molecular FormulaC16H20Cl2FN3OS
Molecular Weight392.33 g/mol
Exact Mass391.07
IUPAC Name[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)c1csc(-c2ccccc2F)n1.Cl.Cl
InChIInChI=1S/C16H18FN3OS.2ClH/c1-18-9-11-5-4-8-20(11)16(21)14-10-22-15(19-14)12-6-2-3-7-13(12)17;;/h2-3,6-7,10-11,18H,4-5,8-9H2,1H3;2*1H
InChIKeySQEPQIMUAKBGIK-UHFFFAOYSA-N
XLogP3.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119651203
[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 119651204
[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119648906
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649559
[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 124595892
[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone
CID 119651938
(2R)-1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370414
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119632194
[2-(methylaminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone;dihydrochloride
CID 119651815
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575758
[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 97201597
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 167911729

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119651638) is [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is CNCC1CCCN1C(=O)c1csc(-c2ccccc2F)n1.Cl.Cl.
What is the InChIKey of [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is SQEPQIMUAKBGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS.2ClH/c1-18-9-11-5-4-8-20(11)16(21)14-10-22-15(19-14)12-6-2-3-7-13(12)17;;/h2-3,6-7,10-11,18H,4-5,8-9H2,1H3;2*1H.
What are the key properties of [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 392.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119651638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).