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

C50H60N6O11S2 — CID 158432568

About 3-[6-[3-[1-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide (PubChem CID 158432568) has the molecular formula C50H60N6O11S2 and a molecular weight of 985.19 g/mol. Its IUPAC name is 3-[6-[3-[1-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
• PubChem CID: 158432568
• Molecular Formula: C50H60N6O11S2
• Molecular Weight: 985.19 g/mol
• Exact Mass: 984.38
• IUPAC Name: 3-[6-[3-[1-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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(CCOCCOCCOCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)cc32)CC1
• InChI: InChI=1S/C50H60N6O11S2/c1-32(2)69(62,63)54-17-15-37(16-18-54)55-31-40(34-5-3-6-35(28-34)47(51)68)38-11-9-33(27-42(38)55)10-13-43(57)36-29-53(30-36)19-20-64-21-22-65-23-24-66-25-26-67-44-8-4-7-39-46(44)50(61)56(49(39)60)41-12-14-45(58)52-48(41)59/h3-9,11,27-28,31-32,36-37,41H,10,12-26,29-30H2,1-2H3,(H2,51,68)(H,52,58,59)
• InChIKey: HBVJGYWLBAAWNK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 209.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.19
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide (CID 158432568) is 3-[6-[3-[1-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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(CCOCCOCCOCCOc5cccc6c5C(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?

The InChIKey is HBVJGYWLBAAWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N6O11S2/c1-32(2)69(62,63)54-17-15-37(16-18-54)55-31-40(34-5-3-6-35(28-34)47(51)68)38-11-9-33(27-42(38)55)10-13-43(57)36-29-53(30-36)19-20-64-21-22-65-23-24-66-25-26-67-44-8-4-7-39-46(44)50(61)56(49(39)60)41-12-14-45(58)52-48(41)59/h3-9,11,27-28,31-32,36-37,41H,10,12-26,29-30H2,1-2H3,(H2,51,68)(H,52,58,59).

What are the key properties of 3-[6-[3-[1-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide has a molecular weight of 985.19 g/mol, XLogP of 4.28, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[1-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 158432568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).