tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate

C42H42N6O8S — CID 164721288

About tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate

tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate (PubChem CID 164721288) has the molecular formula C42H42N6O8S and a molecular weight of 790.90 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate
• PubChem CID: 164721288
• Molecular Formula: C42H42N6O8S
• Molecular Weight: 790.90 g/mol
• Exact Mass: 790.28
• IUPAC Name: tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate
• SMILES: CN(C)c1ccc2nc(-c3ccc(-c4ccc(N(CCOCCN5C(=O)CCC(N6C(=O)c7ccc(O)cc7C6=O)C5=O)C(=O)OC(C)(C)C)nc4)cc3)sc2c1
• InChI: InChI=1S/C42H42N6O8S/c1-42(2,3)56-41(54)46(18-20-55-21-19-47-36(50)17-15-33(40(47)53)48-38(51)30-13-12-29(49)23-31(30)39(48)52)35-16-10-27(24-43-35)25-6-8-26(9-7-25)37-44-32-14-11-28(45(4)5)22-34(32)57-37/h6-14,16,22-24,33,49H,15,17-21H2,1-5H3
• InChIKey: NDWPTIDCYHNTIJ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 162.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.90
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate (CID 164721288) is tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate is CN(C)c1ccc2nc(-c3ccc(-c4ccc(N(CCOCCN5C(=O)CCC(N6C(=O)c7ccc(O)cc7C6=O)C5=O)C(=O)OC(C)(C)C)nc4)cc3)sc2c1.

What is the InChIKey of tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate?

The InChIKey is NDWPTIDCYHNTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6O8S/c1-42(2,3)56-41(54)46(18-20-55-21-19-47-36(50)17-15-33(40(47)53)48-38(51)30-13-12-29(49)23-31(30)39(48)52)35-16-10-27(24-43-35)25-6-8-26(9-7-25)37-44-32-14-11-28(45(4)5)22-34(32)57-37/h6-14,16,22-24,33,49H,15,17-21H2,1-5H3.

What are the key properties of tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate?

tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate has a molecular weight of 790.90 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-[2-[2-[3-(5-hydroxy-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 164721288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).