4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

C30H32N4O4S2 — CID 59239723

About 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 59239723) has the molecular formula C30H32N4O4S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
• PubChem CID: 59239723
• Molecular Formula: C30H32N4O4S2
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.19
• IUPAC Name: 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
• SMILES: CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC6(CC5)OCCO6)cc34)cs2)CC1
• InChI: InChI=1S/C30H32N4O4S2/c1-33-13-9-22(10-14-33)29-32-27(20-39-29)26-19-34(40(35,36)24-5-3-2-4-6-24)28-25(26)17-23(18-31-28)21-7-11-30(12-8-21)37-15-16-38-30/h2-7,17-20,22H,8-16H2,1H3
• InChIKey: CJGYAEZKQRMEBL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 86.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?

The IUPAC name of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 59239723) is 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?

The canonical SMILES for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC6(CC5)OCCO6)cc34)cs2)CC1.

What is the InChIKey of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?

The InChIKey is CJGYAEZKQRMEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S2/c1-33-13-9-22(10-14-33)29-32-27(20-39-29)26-19-34(40(35,36)24-5-3-2-4-6-24)28-25(26)17-23(18-31-28)21-7-11-30(12-8-21)37-15-16-38-30/h2-7,17-20,22H,8-16H2,1H3.

What are the key properties of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?

4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 576.74 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 59239723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).