6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole

C19H20ClN5O2S2 — CID 52945783

IUPAC6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole
SMILESCCN1CCCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1
InChIInChI=1S/C19H20ClN5O2S2/c1-2-23-8-4-5-13(11-23)25-12-15(14-6-3-7-21-17(14)25)29(26,27)18-16(20)22-19-24(18)9-10-28-19/h3,6-7,9-10,12-13H,2,4-5,8,11H2,1H3
InChIKeyOPVZXICYAZHAPT-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.89
Rot. Bonds4

About 6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole

6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole (PubChem CID 52945783) has the molecular formula C19H20ClN5O2S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole
PubChem CID52945783
Molecular FormulaC19H20ClN5O2S2
Molecular Weight449.99 g/mol
Exact Mass449.07
IUPAC Name6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole
SMILESCCN1CCCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1
InChIInChI=1S/C19H20ClN5O2S2/c1-2-23-8-4-5-13(11-23)25-12-15(14-6-3-7-21-17(14)25)29(26,27)18-16(20)22-19-24(18)9-10-28-19/h3,6-7,9-10,12-13H,2,4-5,8,11H2,1H3
InChIKeyOPVZXICYAZHAPT-UHFFFAOYSA-N
XLogP3.89
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole (CID 52945783) is 6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole is CCN1CCCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1.
What is the InChIKey of 6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole?
The InChIKey is OPVZXICYAZHAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S2/c1-2-23-8-4-5-13(11-23)25-12-15(14-6-3-7-21-17(14)25)29(26,27)18-16(20)22-19-24(18)9-10-28-19/h3,6-7,9-10,12-13H,2,4-5,8,11H2,1H3.
What are the key properties of 6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole?
6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole has a molecular weight of 449.99 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 52945783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).