[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride

C17H23Cl2N3OS — CID 119649171

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)c1sc(-c2ccccc2)nc1C.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-12-15(17(21)20-10-6-9-14(20)11-18-2)22-16(19-12)13-7-4-3-5-8-13;;/h3-5,7-8,14,18H,6,9-11H2,1-2H3;2*1H
InChIKeyJGWNLWYOPUNPBR-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.79
Rot. Bonds4

About [2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride

[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride (PubChem CID 119649171) has the molecular formula C17H23Cl2N3OS and a molecular weight of 388.36 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
PubChem CID119649171
Molecular FormulaC17H23Cl2N3OS
Molecular Weight388.36 g/mol
Exact Mass387.09
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)c1sc(-c2ccccc2)nc1C.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-12-15(17(21)20-10-6-9-14(20)11-18-2)22-16(19-12)13-7-4-3-5-8-13;;/h3-5,7-8,14,18H,6,9-11H2,1-2H3;2*1H
InChIKeyJGWNLWYOPUNPBR-UHFFFAOYSA-N
XLogP3.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651049
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119648772
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119539054
2,5,6-trimethyl-4-[4-methyl-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 119650128
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 115316269
[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 32825320
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035619
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 119651558
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 119652152
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119651028
[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119651203
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride
CID 119649898

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride (CID 119649171) is [2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride is CNCC1CCCN1C(=O)c1sc(-c2ccccc2)nc1C.Cl.Cl.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The InChIKey is JGWNLWYOPUNPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.2ClH/c1-12-15(17(21)20-10-6-9-14(20)11-18-2)22-16(19-12)13-7-4-3-5-8-13;;/h3-5,7-8,14,18H,6,9-11H2,1-2H3;2*1H.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride has a molecular weight of 388.36 g/mol, XLogP of 3.79, 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]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 119649171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).