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

C18H24Cl3N3O2S — CID 119651028

IUPAC[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)c1sc(COc2ccc(Cl)cc2)nc1C.Cl.Cl
InChIInChI=1S/C18H22ClN3O2S.2ClH/c1-12-17(18(23)22-9-3-4-14(22)10-20-2)25-16(21-12)11-24-15-7-5-13(19)6-8-15;;/h5-8,14,20H,3-4,9-11H2,1-2H3;2*1H
InChIKeyFGSHTOWBRXBPTE-UHFFFAOYSA-N
MW452.84 g/mol
LogP4.35
Rot. Bonds6

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

[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119651028) has the molecular formula C18H24Cl3N3O2S and a molecular weight of 452.84 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119651028
Molecular FormulaC18H24Cl3N3O2S
Molecular Weight452.84 g/mol
Exact Mass451.07
IUPAC Name[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)c1sc(COc2ccc(Cl)cc2)nc1C.Cl.Cl
InChIInChI=1S/C18H22ClN3O2S.2ClH/c1-12-17(18(23)22-9-3-4-14(22)10-20-2)25-16(21-12)11-24-15-7-5-13(19)6-8-15;;/h5-8,14,20H,3-4,9-11H2,1-2H3;2*1H
InChIKeyFGSHTOWBRXBPTE-UHFFFAOYSA-N
XLogP4.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651029
[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648665
[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
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491819
(3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119482930
2-(4-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650438
[(3R)-3-aminopyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119412136
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119649171
(3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
CID 125119514
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 124611791

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119651028) is [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is CNCC1CCCN1C(=O)c1sc(COc2ccc(Cl)cc2)nc1C.Cl.Cl.
What is the InChIKey of [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is FGSHTOWBRXBPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S.2ClH/c1-12-17(18(23)22-9-3-4-14(22)10-20-2)25-16(21-12)11-24-15-7-5-13(19)6-8-15;;/h5-8,14,20H,3-4,9-11H2,1-2H3;2*1H.
What are the key properties of [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 452.84 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119651028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).