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

C17H22ClN3OS — CID 119651203

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1csc(-c2ccccc2C)n1.Cl
InChIInChI=1S/C17H21N3OS.ClH/c1-12-6-3-4-8-14(12)16-19-15(11-22-16)17(21)20-9-5-7-13(20)10-18-2;/h3-4,6,8,11,13,18H,5,7,9-10H2,1-2H3;1H
InChIKeyFEUQLOGUNDBBSP-UHFFFAOYSA-N
MW351.90 g/mol
LogP3.36
Rot. Bonds4

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

[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride (PubChem CID 119651203) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
PubChem CID119651203
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1csc(-c2ccccc2C)n1.Cl
InChIInChI=1S/C17H21N3OS.ClH/c1-12-6-3-4-8-14(12)16-19-15(11-22-16)17(21)20-9-5-7-13(20)10-18-2;/h3-4,6,8,11,13,18H,5,7,9-10H2,1-2H3;1H
InChIKeyFEUQLOGUNDBBSP-UHFFFAOYSA-N
XLogP3.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 53.36
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
CID 119651204
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119651638
[(2S)-2-(aminomethyl)piperidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 124573522
[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 124595892
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649559
[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone
CID 119651938
[2-(2-methylphenyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 58924876
[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119648906
[2-(methylaminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone;dihydrochloride
CID 119651815
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119649171
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride
CID 119649898
[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 71685067

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride (CID 119651203) is [2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride is CNCC1CCCN1C(=O)c1csc(-c2ccccc2C)n1.Cl.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The InChIKey is FEUQLOGUNDBBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.ClH/c1-12-6-3-4-8-14(12)16-19-15(11-22-16)17(21)20-9-5-7-13(20)10-18-2;/h3-4,6,8,11,13,18H,5,7,9-10H2,1-2H3;1H.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride has a molecular weight of 351.90 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119651203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).