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

C18H21BrN2OS — CID 55374619

IUPAC1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(-c2cccc(Br)c2)n1)N1CCCCCCC1
InChIInChI=1S/C18H21BrN2OS/c19-15-8-6-7-14(11-15)18-20-16(13-23-18)12-17(22)21-9-4-2-1-3-5-10-21/h6-8,11,13H,1-5,9-10,12H2
InChIKeyKTRKVAXVGQHYND-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.91
Rot. Bonds3

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

1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 55374619) has the molecular formula C18H21BrN2OS and a molecular weight of 393.35 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID55374619
Molecular FormulaC18H21BrN2OS
Molecular Weight393.35 g/mol
Exact Mass392.06
IUPAC Name1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(-c2cccc(Br)c2)n1)N1CCCCCCC1
InChIInChI=1S/C18H21BrN2OS/c19-15-8-6-7-14(11-15)18-20-16(13-23-18)12-17(22)21-9-4-2-1-3-5-10-21/h6-8,11,13H,1-5,9-10,12H2
InChIKeyKTRKVAXVGQHYND-UHFFFAOYSA-N
XLogP4.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
CID 39080861
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119580085
tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate
CID 55971768
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119651562
(3S)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 29136377
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-piperidin-1-ylpropan-1-one
CID 110333427
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 55812136
1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907162

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone (CID 55374619) is 1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(-c2cccc(Br)c2)n1)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is KTRKVAXVGQHYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2OS/c19-15-8-6-7-14(11-15)18-20-16(13-23-18)12-17(22)21-9-4-2-1-3-5-10-21/h6-8,11,13H,1-5,9-10,12H2.
What are the key properties of 1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone?
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 393.35 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 55374619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).