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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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).