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

C21H19BrN4O2S2 — CID 143731541

IUPAC2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C3CCNCC3)cs2)c2cc(Br)cnc21
InChIInChI=1S/C21H19BrN4O2S2/c22-15-10-17-18(21-25-19(13-29-21)14-6-8-23-9-7-14)12-26(20(17)24-11-15)30(27,28)16-4-2-1-3-5-16/h1-5,10-14,23H,6-9H2
InChIKeyJACSRPYSDSGLQL-UHFFFAOYSA-N
MW503.45 g/mol
LogP4.63
Rot. Bonds4

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

2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole (PubChem CID 143731541) has the molecular formula C21H19BrN4O2S2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole
PubChem CID143731541
Molecular FormulaC21H19BrN4O2S2
Molecular Weight503.45 g/mol
Exact Mass502.01
IUPAC Name2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C3CCNCC3)cs2)c2cc(Br)cnc21
InChIInChI=1S/C21H19BrN4O2S2/c22-15-10-17-18(21-25-19(13-29-21)14-6-8-23-9-7-14)12-26(20(17)24-11-15)30(27,28)16-4-2-1-3-5-16/h1-5,10-14,23H,6-9H2
InChIKeyJACSRPYSDSGLQL-UHFFFAOYSA-N
XLogP4.63
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 70296545
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 162140518
4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 143731502
1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 10416758
2-(2-fluorophenyl)-4-piperidin-4-yl-1,3-thiazole
CID 116888734
sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride
CID 158954365
4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 59239720
7-(benzenesulfonyl)-5-(5-cyclopropyl-1,2-oxazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 139331228
5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646803
7-(benzenesulfonyl)-3-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-c]pyridazine
CID 167220168
[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]methanol
CID 143731787

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole (CID 143731541) is 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(-c2nc(C3CCNCC3)cs2)c2cc(Br)cnc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole?
The InChIKey is JACSRPYSDSGLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2S2/c22-15-10-17-18(21-25-19(13-29-21)14-6-8-23-9-7-14)12-26(20(17)24-11-15)30(27,28)16-4-2-1-3-5-16/h1-5,10-14,23H,6-9H2.
What are the key properties of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole?
2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole has a molecular weight of 503.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole is sourced from PubChem (CID 143731541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).