4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane

C45H54N6O6S — CID 166127040

About 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane

4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane (PubChem CID 166127040) has the molecular formula C45H54N6O6S and a molecular weight of 807.03 g/mol. Its IUPAC name is 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane.

Molecular Properties

• Compound Name: 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane
• PubChem CID: 166127040
• Molecular Formula: C45H54N6O6S
• Molecular Weight: 807.03 g/mol
• Exact Mass: 806.38
• IUPAC Name: 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane
• SMILES: CC.CC(CCC(=O)NC=O)N1C(=O)c2ccc(OCCC(C)(C)OCC(C)(C)Nc3ccc4nc(-c5ccc(-c6ccc(N(C)C)nc6)cc5)sc4c3)cc2C1=O
• InChI: InChI=1S/C43H48N6O6S.C2H6/c1-27(8-19-38(51)45-26-50)49-40(52)33-16-15-32(23-34(33)41(49)53)54-21-20-43(4,5)55-25-42(2,3)47-31-14-17-35-36(22-31)56-39(46-35)29-11-9-28(10-12-29)30-13-18-37(44-24-30)48(6)7;1-2/h9-18,22-24,26-27,47H,8,19-21,25H2,1-7H3,(H,45,50,51);1-2H3
• InChIKey: ZJHFMPRMGFZYSC-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.03
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane?

The IUPAC name of 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane (CID 166127040) is 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane.

What is the SMILES notation for 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane?

The canonical SMILES for 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane is CC.CC(CCC(=O)NC=O)N1C(=O)c2ccc(OCCC(C)(C)OCC(C)(C)Nc3ccc4nc(-c5ccc(-c6ccc(N(C)C)nc6)cc5)sc4c3)cc2C1=O.

What is the InChIKey of 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane?

The InChIKey is ZJHFMPRMGFZYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N6O6S.C2H6/c1-27(8-19-38(51)45-26-50)49-40(52)33-16-15-32(23-34(33)41(49)53)54-21-20-43(4,5)55-25-42(2,3)47-31-14-17-35-36(22-31)56-39(46-35)29-11-9-28(10-12-29)30-13-18-37(44-24-30)48(6)7;1-2/h9-18,22-24,26-27,47H,8,19-21,25H2,1-7H3,(H,45,50,51);1-2H3.

What are the key properties of 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane?

4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane has a molecular weight of 807.03 g/mol, XLogP of 8.61, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]-2-methylpropoxy]-3-methylbutoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;ethane is sourced from PubChem (CID 166127040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).