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

C18H18ClN5O2S2 — CID 10320800

IUPAC6-chloro-5-[1-(1-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole
SMILESCN1CCCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1
InChIInChI=1S/C18H18ClN5O2S2/c1-22-7-3-4-12(10-22)24-11-14(13-5-2-6-20-16(13)24)28(25,26)17-15(19)21-18-23(17)8-9-27-18/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3
InChIKeyUSGWILIMLVFFGV-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.50
Rot. Bonds3

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

6-chloro-5-[1-(1-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole (PubChem CID 10320800) has the molecular formula C18H18ClN5O2S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 6-chloro-5-[1-(1-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-chloro-5-[1-(1-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole
PubChem CID10320800
Molecular FormulaC18H18ClN5O2S2
Molecular Weight435.96 g/mol
Exact Mass435.06
IUPAC Name6-chloro-5-[1-(1-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole
SMILESCN1CCCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1
InChIInChI=1S/C18H18ClN5O2S2/c1-22-7-3-4-12(10-22)24-11-14(13-5-2-6-20-16(13)24)28(25,26)17-15(19)21-18-23(17)8-9-27-18/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3
InChIKeyUSGWILIMLVFFGV-UHFFFAOYSA-N
XLogP3.50
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.50
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-methylpiperidin-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-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole (CID 10320800) is 6-chloro-5-[1-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole is CN1CCCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1.
What is the InChIKey of 6-chloro-5-[1-(1-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole?
The InChIKey is USGWILIMLVFFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S2/c1-22-7-3-4-12(10-22)24-11-14(13-5-2-6-20-16(13)24)28(25,26)17-15(19)21-18-23(17)8-9-27-18/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3.
What are the key properties of 6-chloro-5-[1-(1-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole?
6-chloro-5-[1-(1-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole has a molecular weight of 435.96 g/mol, XLogP of 3.50, 3 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-methylpiperidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 10320800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).