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

C30H30N4O5S2 — CID 59239722

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

[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone (PubChem CID 59239722) has the molecular formula C30H30N4O5S2 and a molecular weight of 590.73 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]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone.

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]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone
• PubChem CID: 59239722
• Molecular Formula: C30H30N4O5S2
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.17
• IUPAC Name: [4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone
• SMILES: O=C(c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1)N1CCCCC1
• InChI: InChI=1S/C30H30N4O5S2/c35-29(33-13-5-2-6-14-33)28-32-26(20-40-28)25-19-34(41(36,37)23-7-3-1-4-8-23)27-24(25)17-22(18-31-27)21-9-11-30(12-10-21)38-15-16-39-30/h1,3-4,7-9,17-20H,2,5-6,10-16H2
• InChIKey: XNYIFNRTKSZXNE-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 103.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	5.33
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]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?

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]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone (CID 59239722) is [4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone.

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]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?

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]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone is O=C(c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1)N1CCCCC1.

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]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?

The InChIKey is XNYIFNRTKSZXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5S2/c35-29(33-13-5-2-6-14-33)28-32-26(20-40-28)25-19-34(41(36,37)23-7-3-1-4-8-23)27-24(25)17-22(18-31-27)21-9-11-30(12-10-21)38-15-16-39-30/h1,3-4,7-9,17-20H,2,5-6,10-16H2.

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]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?

[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone has a molecular weight of 590.73 g/mol, XLogP of 5.33, 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]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 59239722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).