3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide

C48H56N6O10S2 — CID 157198354

About 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide

3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide (PubChem CID 157198354) has the molecular formula C48H56N6O10S2 and a molecular weight of 941.14 g/mol. Its IUPAC name is 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide.

Molecular Properties

• Compound Name: 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
• PubChem CID: 157198354
• Molecular Formula: C48H56N6O10S2
• Molecular Weight: 941.14 g/mol
• Exact Mass: 940.35
• IUPAC Name: 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
• SMILES: CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CN(CCOCCOCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)cc32)CC1
• InChI: InChI=1S/C48H56N6O10S2/c1-30(2)66(60,61)52-17-15-35(16-18-52)53-29-38(32-5-3-6-33(26-32)45(49)65)36-11-9-31(25-40(36)53)10-13-41(55)34-27-51(28-34)19-20-62-21-22-63-23-24-64-42-8-4-7-37-44(42)48(59)54(47(37)58)39-12-14-43(56)50-46(39)57/h3-9,11,25-26,29-30,34-35,39H,10,12-24,27-28H2,1-2H3,(H2,49,65)(H,50,56,57)
• InChIKey: AQMWWXPOQNJCDQ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 199.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.14
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?

The IUPAC name of 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide (CID 157198354) is 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide.

What is the SMILES notation for 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?

The canonical SMILES for 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide is CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CN(CCOCCOCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)cc32)CC1.

What is the InChIKey of 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?

The InChIKey is AQMWWXPOQNJCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N6O10S2/c1-30(2)66(60,61)52-17-15-35(16-18-52)53-29-38(32-5-3-6-33(26-32)45(49)65)36-11-9-31(25-40(36)53)10-13-41(55)34-27-51(28-34)19-20-62-21-22-63-23-24-64-42-8-4-7-37-44(42)48(59)54(47(37)58)39-12-14-43(56)50-46(39)57/h3-9,11,25-26,29-30,34-35,39H,10,12-24,27-28H2,1-2H3,(H2,49,65)(H,50,56,57).

What are the key properties of 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?

3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide has a molecular weight of 941.14 g/mol, XLogP of 4.26, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 157198354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).