4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane

C33H39N5O3S2 — CID 59239651

About 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane

4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane (PubChem CID 59239651) has the molecular formula C33H39N5O3S2 and a molecular weight of 617.84 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane.

Molecular Properties

• Compound Name: 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
• PubChem CID: 59239651
• Molecular Formula: C33H39N5O3S2
• Molecular Weight: 617.84 g/mol
• Exact Mass: 617.25
• IUPAC Name: 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
• SMILES: CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC(N6CCCOCC6)CC5)cc34)cs2)CC1
• InChI: InChI=1S/C33H39N5O3S2/c1-36-15-12-25(13-16-36)33-35-31(23-42-33)30-22-38(43(39,40)28-6-3-2-4-7-28)32-29(30)20-26(21-34-32)24-8-10-27(11-9-24)37-14-5-18-41-19-17-37/h2-4,6-8,20-23,25,27H,5,9-19H2,1H3
• InChIKey: AENBGJNWIXNOLA-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 80.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.84
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?

The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane (CID 59239651) is 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane.

What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?

The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane is CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC(N6CCCOCC6)CC5)cc34)cs2)CC1.

What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?

The InChIKey is AENBGJNWIXNOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3S2/c1-36-15-12-25(13-16-36)33-35-31(23-42-33)30-22-38(43(39,40)28-6-3-2-4-7-28)32-29(30)20-26(21-34-32)24-8-10-27(11-9-24)37-14-5-18-41-19-17-37/h2-4,6-8,20-23,25,27H,5,9-19H2,1H3.

What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?

4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane has a molecular weight of 617.84 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane is sourced from PubChem (CID 59239651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).