1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone

C17H19BrN2OS2 — CID 96529648

IUPAC1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H19BrN2OS2/c18-13-5-15(22-9-13)17-19-14(10-23-17)6-16(21)20-7-11-3-1-2-4-12(11)8-20/h5,9-12H,1-4,6-8H2/t11-,12+
InChIKeyNWIPXBSKUDTBFN-TXEJJXNPSA-N
MW411.39 g/mol
LogP4.83
Rot. Bonds3

About 1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone

1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 96529648) has the molecular formula C17H19BrN2OS2 and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID96529648
Molecular FormulaC17H19BrN2OS2
Molecular Weight411.39 g/mol
Exact Mass410.01
IUPAC Name1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H19BrN2OS2/c18-13-5-15(22-9-13)17-19-14(10-23-17)6-16(21)20-7-11-3-1-2-4-12(11)8-20/h5,9-12H,1-4,6-8H2/t11-,12+
InChIKeyNWIPXBSKUDTBFN-TXEJJXNPSA-N
XLogP4.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone with MolForge

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Related Compounds

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
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CID 94519611
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 55856304
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
CID 60523337
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 47293285
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 106672042
1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55567637
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
N'-[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 55857445
1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one
CID 94111290
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CID 120978752

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone (CID 96529648) is 1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(-c2cc(Br)cs2)n1)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is NWIPXBSKUDTBFN-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H19BrN2OS2/c18-13-5-15(22-9-13)17-19-14(10-23-17)6-16(21)20-7-11-3-1-2-4-12(11)8-20/h5,9-12H,1-4,6-8H2/t11-,12+.
What are the key properties of 1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone?
1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 411.39 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 96529648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).