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

C19H27Cl2N3O2S — CID 119648772

IUPAC[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N3CCCC3CNC)s2)cc1.Cl.Cl
InChIInChI=1S/C19H25N3O2S.2ClH/c1-4-24-16-9-7-14(8-10-16)18-21-13(2)17(25-18)19(23)22-11-5-6-15(22)12-20-3;;/h7-10,15,20H,4-6,11-12H2,1-3H3;2*1H
InChIKeyUYSYYLWCTSTUME-UHFFFAOYSA-N
MW432.42 g/mol
LogP4.18
Rot. Bonds6

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

[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119648772) has the molecular formula C19H27Cl2N3O2S and a molecular weight of 432.42 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119648772
Molecular FormulaC19H27Cl2N3O2S
Molecular Weight432.42 g/mol
Exact Mass431.12
IUPAC Name[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N3CCCC3CNC)s2)cc1.Cl.Cl
InChIInChI=1S/C19H25N3O2S.2ClH/c1-4-24-16-9-7-14(8-10-16)18-21-13(2)17(25-18)19(23)22-11-5-6-15(22)12-20-3;;/h7-10,15,20H,4-6,11-12H2,1-3H3;2*1H
InChIKeyUYSYYLWCTSTUME-UHFFFAOYSA-N
XLogP4.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119649171
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651049
(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370974
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355909
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119651028
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487802
[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648665
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651029
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 119167261
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 120817234
[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 52577841

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119648772) is [2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is CCOc1ccc(-c2nc(C)c(C(=O)N3CCCC3CNC)s2)cc1.Cl.Cl.
What is the InChIKey of [2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is UYSYYLWCTSTUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S.2ClH/c1-4-24-16-9-7-14(8-10-16)18-21-13(2)17(25-18)19(23)22-11-5-6-15(22)12-20-3;;/h7-10,15,20H,4-6,11-12H2,1-3H3;2*1H.
What are the key properties of [2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 432.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119648772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).