[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride

C16H19BrClN3O2S — CID 119765008

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(Br)cc1C1CCCN1C(=O)c1csc(CN)n1.Cl
InChIInChI=1S/C16H18BrN3O2S.ClH/c1-22-14-5-4-10(17)7-11(14)13-3-2-6-20(13)16(21)12-9-23-15(8-18)19-12;/h4-5,7,9,13H,2-3,6,8,18H2,1H3;1H
InChIKeyCSKZYUXODRTNSI-UHFFFAOYSA-N
MW432.77 g/mol
LogP3.77
Rot. Bonds4

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride

[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119765008) has the molecular formula C16H19BrClN3O2S and a molecular weight of 432.77 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119765008
Molecular FormulaC16H19BrClN3O2S
Molecular Weight432.77 g/mol
Exact Mass431.01
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(Br)cc1C1CCCN1C(=O)c1csc(CN)n1.Cl
InChIInChI=1S/C16H18BrN3O2S.ClH/c1-22-14-5-4-10(17)7-11(14)13-3-2-6-20(13)16(21)12-9-23-15(8-18)19-12;/h4-5,7,9,13H,2-3,6,8,18H2,1H3;1H
InChIKeyCSKZYUXODRTNSI-UHFFFAOYSA-N
XLogP3.77
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.77
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119693402
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 119800975
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 56822662
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
CID 119889847
[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-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119881311
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119686916
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 17488299
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 24515869
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 66375874
[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119765016
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 66376624

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119765008) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride is COc1ccc(Br)cc1C1CCCN1C(=O)c1csc(CN)n1.Cl.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is CSKZYUXODRTNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S.ClH/c1-22-14-5-4-10(17)7-11(14)13-3-2-6-20(13)16(21)12-9-23-15(8-18)19-12;/h4-5,7,9,13H,2-3,6,8,18H2,1H3;1H.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 432.77 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119765008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).