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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane)

C99H121N15O9S6 — CID 158936768

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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane) (PubChem CID 158936768) has the molecular formula C99H121N15O9S6 and a molecular weight of 1857.55 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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane)
• PubChem CID: 158936768
• Molecular Formula: C99H121N15O9S6
• Molecular Weight: 1857.55 g/mol
• Exact Mass: 1855.78
• 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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane)
• SMILES: CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC(N6CCCOCC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCCOCC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCCOCC6)CC5)cc34)cs2)CC1
• InChI: InChI=1S/2C33H41N5O3S2.C33H39N5O3S2/c3*1-36-15-12-25(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*2-4,6-7,20-25,27H,5,8-19H2,1H3;2-4,6-8,20-23,25,27H,5,9-19H2,1H3
• InChIKey: JJSZVCOPNSSSGP-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 241.68 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.55
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane) (CID 158936768) 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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane) is CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC(N6CCCOCC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCCOCC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane)?

The InChIKey is JJSZVCOPNSSSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H41N5O3S2.C33H39N5O3S2/c3*1-36-15-12-25(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*2-4,6-7,20-25,27H,5,8-19H2,1H3;2-4,6-8,20-23,25,27H,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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane) has a molecular weight of 1857.55 g/mol, XLogP of 17.77, 18 rotatable bonds, 0 hydrogen bond donors, and 27 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;bis(4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane) is sourced from PubChem (CID 158936768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).