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

C29H30N4O4S2 — CID 59239682

About 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-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-methylpyrrolidin-2-yl)-1,3-thiazole (PubChem CID 59239682) has the molecular formula C29H30N4O4S2 and a molecular weight of 562.72 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-methylpyrrolidin-2-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-methylpyrrolidin-2-yl)-1,3-thiazole
• PubChem CID: 59239682
• Molecular Formula: C29H30N4O4S2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.17
• 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-methylpyrrolidin-2-yl)-1,3-thiazole
• SMILES: CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1
• InChI: InChI=1S/C29H30N4O4S2/c1-32-13-5-8-26(32)28-31-25(19-38-28)24-18-33(39(34,35)22-6-3-2-4-7-22)27-23(24)16-21(17-30-27)20-9-11-29(12-10-20)36-14-15-37-29/h2-4,6-7,9,16-19,26H,5,8,10-15H2,1H3
• InChIKey: CFYREBKLRNORDR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 86.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.47
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-methylpyrrolidin-2-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-methylpyrrolidin-2-yl)-1,3-thiazole (CID 59239682) is 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-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-methylpyrrolidin-2-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-methylpyrrolidin-2-yl)-1,3-thiazole is CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1.

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-methylpyrrolidin-2-yl)-1,3-thiazole?

The InChIKey is CFYREBKLRNORDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S2/c1-32-13-5-8-26(32)28-31-25(19-38-28)24-18-33(39(34,35)22-6-3-2-4-7-22)27-23(24)16-21(17-30-27)20-9-11-29(12-10-20)36-14-15-37-29/h2-4,6-7,9,16-19,26H,5,8,10-15H2,1H3.

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-methylpyrrolidin-2-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-methylpyrrolidin-2-yl)-1,3-thiazole has a molecular weight of 562.72 g/mol, XLogP of 5.47, 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-methylpyrrolidin-2-yl)-1,3-thiazole is sourced from PubChem (CID 59239682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).