4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

C22H21BrN4O2S2 — CID 59128698

IUPAC4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1
InChIInChI=1S/C22H21BrN4O2S2/c1-26-9-7-15(8-10-26)22-25-20(14-30-22)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17/h2-6,11-15H,7-10H2,1H3
InChIKeyQHECYTXLMLJDSA-UHFFFAOYSA-N
MW517.47 g/mol
LogP4.97
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 59128698) has the molecular formula C22H21BrN4O2S2 and a molecular weight of 517.47 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID59128698
Molecular FormulaC22H21BrN4O2S2
Molecular Weight517.47 g/mol
Exact Mass516.03
IUPAC Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1
InChIInChI=1S/C22H21BrN4O2S2/c1-26-9-7-15(8-10-26)22-25-20(14-30-22)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17/h2-6,11-15H,7-10H2,1H3
InChIKeyQHECYTXLMLJDSA-UHFFFAOYSA-N
XLogP4.97
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 59128698) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is QHECYTXLMLJDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S2/c1-26-9-7-15(8-10-26)22-25-20(14-30-22)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17/h2-6,11-15H,7-10H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 517.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 59128698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).