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

C17H23Cl2N3OS — CID 119649898

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)c1cccc(-c2nc(C)cs2)c1.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-12-11-22-16(19-12)13-5-3-6-14(9-13)17(21)20-8-4-7-15(20)10-18-2;;/h3,5-6,9,11,15,18H,4,7-8,10H2,1-2H3;2*1H
InChIKeyDRCYHUAFCAWPJD-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.79
Rot. Bonds4

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

[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride (PubChem CID 119649898) has the molecular formula C17H23Cl2N3OS and a molecular weight of 388.36 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride
PubChem CID119649898
Molecular FormulaC17H23Cl2N3OS
Molecular Weight388.36 g/mol
Exact Mass387.09
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)c1cccc(-c2nc(C)cs2)c1.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-12-11-22-16(19-12)13-5-3-6-14(9-13)17(21)20-8-4-7-15(20)10-18-2;;/h3,5-6,9,11,15,18H,4,7-8,10H2,1-2H3;2*1H
InChIKeyDRCYHUAFCAWPJD-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-(aminomethyl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 119467477
(3-hydroxypiperidin-1-yl)-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 111439387
(3-hydroxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113285249
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119651562
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 119633701
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119649171
[2-(methylaminomethyl)pyrrolidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119651203
[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 119594242
(3-hydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250409
[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]-[3-(trifluoromethyl)phenyl]methanone
CID 81484757

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride (CID 119649898) is [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride is CNCC1CCCN1C(=O)c1cccc(-c2nc(C)cs2)c1.Cl.Cl.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride?
The InChIKey is DRCYHUAFCAWPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.2ClH/c1-12-11-22-16(19-12)13-5-3-6-14(9-13)17(21)20-8-4-7-15(20)10-18-2;;/h3,5-6,9,11,15,18H,4,7-8,10H2,1-2H3;2*1H.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride?
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]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]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119649898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).