2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone

C17H20BrN3OS — CID 119651562

IUPAC2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNCC1CCCN1C(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C17H20BrN3OS/c1-19-10-15-6-3-7-21(15)16(22)9-14-11-23-17(20-14)12-4-2-5-13(18)8-12/h2,4-5,8,11,15,19H,3,6-7,9-10H2,1H3
InChIKeyBUVFOQIUESXBIX-UHFFFAOYSA-N
MW394.34 g/mol
LogP3.33
Rot. Bonds5

About 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone (PubChem CID 119651562) has the molecular formula C17H20BrN3OS and a molecular weight of 394.34 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
PubChem CID119651562
Molecular FormulaC17H20BrN3OS
Molecular Weight394.34 g/mol
Exact Mass393.05
IUPAC Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNCC1CCCN1C(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C17H20BrN3OS/c1-19-10-15-6-3-7-21(15)16(22)9-14-11-23-17(20-14)12-4-2-5-13(18)8-12/h2,4-5,8,11,15,19H,3,6-7,9-10H2,1H3
InChIKeyBUVFOQIUESXBIX-UHFFFAOYSA-N
XLogP3.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563341
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119492797
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 119650689
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650673
1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55597176
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride
CID 119649898
1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55567637
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 78824502
2-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55512939

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone (CID 119651562) is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone is CNCC1CCCN1C(=O)Cc1csc(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is BUVFOQIUESXBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3OS/c1-19-10-15-6-3-7-21(15)16(22)9-14-11-23-17(20-14)12-4-2-5-13(18)8-12/h2,4-5,8,11,15,19H,3,6-7,9-10H2,1H3.
What are the key properties of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 394.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 119651562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).