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

C21H19BrN4O2S2 — CID 59128679

IUPAC4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCNCC3)n2)c2cc(Br)cnc21
InChIInChI=1S/C21H19BrN4O2S2/c22-15-10-17-18(19-13-29-21(25-19)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
InChIKeyPEQNAOUKDGEFAQ-UHFFFAOYSA-N
MW503.45 g/mol
LogP4.63
Rot. Bonds4

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

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole (PubChem CID 59128679) has the molecular formula C21H19BrN4O2S2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole
PubChem CID59128679
Molecular FormulaC21H19BrN4O2S2
Molecular Weight503.45 g/mol
Exact Mass502.01
IUPAC Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCNCC3)n2)c2cc(Br)cnc21
InChIInChI=1S/C21H19BrN4O2S2/c22-15-10-17-18(19-13-29-21(25-19)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
InChIKeyPEQNAOUKDGEFAQ-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

N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide
CID 11677808
3-(3-bromo-benzenesulfonyl)-1-pyrrolidin-3-yl-1Hpyrrolo[2,3-b]pyridine
CID 44435610
3-(4-bromo-benzenesulfonyl)-1-pyrrolidin-3-yl-1Hpyrrolo[2,3-b]pyridine
CID 44435612
N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 155555985
US9670204, 90 N-(6-(1-(3-aminopropylsulfonyl)piperidin-4-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78426435
US9670204, 135 5-bromo-N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78426845
4-(2-bromo-4-fluorophenyl)-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-methyl-1,3-thiazol-2-amine
CID 90446834
4-[2-[(5,6-Dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2537675
7-benzyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 70689470
N-(2-bromo-4-methylphenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 155547855
N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 155559185
4-(5-bromo-1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155805042

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole (CID 59128679) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCNCC3)n2)c2cc(Br)cnc21.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole?
The InChIKey is PEQNAOUKDGEFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2S2/c22-15-10-17-18(19-13-29-21(25-19)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 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-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 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole is sourced from PubChem (CID 59128679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).