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

C96H115N15O9S6 — CID 159067938

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

4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) (PubChem CID 159067938) has the molecular formula C96H115N15O9S6 and a molecular weight of 1815.47 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine).

Molecular Properties

• Compound Name: 4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)
• PubChem CID: 159067938
• Molecular Formula: C96H115N15O9S6
• Molecular Weight: 1815.47 g/mol
• Exact Mass: 1813.73
• IUPAC Name: 4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)
• SMILES: CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC(N6CCOCC6)CC5)cc34)n2)CC1.CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCOCC6)CC5)cc34)n2)CC1.CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCOCC6)CC5)cc34)n2)CC1
• InChI: InChI=1S/2C32H39N5O3S2.C32H37N5O3S2/c3*1-35-13-11-24(12-14-35)30-22-41-32(34-30)29-21-37(42(38,39)27-5-3-2-4-6-27)31-28(29)19-25(20-33-31)23-7-9-26(10-8-23)36-15-17-40-18-16-36/h2*2-6,19-24,26H,7-18H2,1H3;2-7,19-22,24,26H,8-18H2,1H3
• InChIKey: JZHGTKRIRQRGNV-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 241.68 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.47
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) (CID 159067938) is 4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine).

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

The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) is CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC(N6CCOCC6)CC5)cc34)n2)CC1.CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCOCC6)CC5)cc34)n2)CC1.CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCOCC6)CC5)cc34)n2)CC1.

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

The InChIKey is JZHGTKRIRQRGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H39N5O3S2.C32H37N5O3S2/c3*1-35-13-11-24(12-14-35)30-22-41-32(34-30)29-21-37(42(38,39)27-5-3-2-4-6-27)31-28(29)19-25(20-33-31)23-7-9-26(10-8-23)36-15-17-40-18-16-36/h2*2-6,19-24,26H,7-18H2,1H3;2-7,19-22,24,26H,8-18H2,1H3.

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

4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) has a molecular weight of 1815.47 g/mol, XLogP of 16.60, 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-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) is sourced from PubChem (CID 159067938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).