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

C17H22ClN3O3S — CID 119693402

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(C2CCCN2C(=O)c2csc(CN)n2)c(OC)c1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-22-11-5-6-12(15(8-11)23-2)14-4-3-7-20(14)17(21)13-10-24-16(9-18)19-13;/h5-6,8,10,14H,3-4,7,9,18H2,1-2H3;1H
InChIKeyABSQIWHCWWDBIP-UHFFFAOYSA-N
MW383.90 g/mol
LogP3.02
Rot. Bonds5

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

[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119693402) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119693402
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(C2CCCN2C(=O)c2csc(CN)n2)c(OC)c1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-22-11-5-6-12(15(8-11)23-2)14-4-3-7-20(14)17(21)13-10-24-16(9-18)19-13;/h5-6,8,10,14H,3-4,7,9,18H2,1-2H3;1H
InChIKeyABSQIWHCWWDBIP-UHFFFAOYSA-N
XLogP3.02
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 46510444
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119765008
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-(furan-2-yl)-1,3-thiazol-4-yl]methanone
CID 55555295
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 119800975
2-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120984568
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 56796336
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
CID 119889847
2-(2-benzyl-1,3-thiazol-4-yl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 55651925
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42921796
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 24515869

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119693402) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride is COc1ccc(C2CCCN2C(=O)c2csc(CN)n2)c(OC)c1.Cl.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is ABSQIWHCWWDBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S.ClH/c1-22-11-5-6-12(15(8-11)23-2)14-4-3-7-20(14)17(21)13-10-24-16(9-18)19-13;/h5-6,8,10,14H,3-4,7,9,18H2,1-2H3;1H.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 383.90 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119693402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).