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

C32H37N5O3S2 — CID 59239666

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

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 (PubChem CID 59239666) has the molecular formula C32H37N5O3S2 and a molecular weight of 603.81 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.

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
• PubChem CID: 59239666
• Molecular Formula: C32H37N5O3S2
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.23
• 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
• SMILES: CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC(N6CCOCC6)CC5)cc34)n2)CC1
• InChI: InChI=1S/C32H37N5O3S2/c1-35-13-11-24(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/h2-7,19-22,24,26H,8-18H2,1H3
• InChIKey: XQHLSNJUPHUKGA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 80.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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?

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 (CID 59239666) 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.

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?

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 is CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC(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?

The InChIKey is XQHLSNJUPHUKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3S2/c1-35-13-11-24(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/h2-7,19-22,24,26H,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?

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 has a molecular weight of 603.81 g/mol, XLogP of 5.47, 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-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine is sourced from PubChem (CID 59239666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).