N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide

C25H31N3O6S — CID 43997648

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 43997648) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 43997648
• Molecular Formula: C25H31N3O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: CCOc1ccc(OCC(=O)N(CCN2CCOCC2)c2nc3c(OC)ccc(OC)c3s2)cc1
• InChI: InChI=1S/C25H31N3O6S/c1-4-33-18-5-7-19(8-6-18)34-17-22(29)28(12-11-27-13-15-32-16-14-27)25-26-23-20(30-2)9-10-21(31-3)24(23)35-25/h5-10H,4,11-17H2,1-3H3
• InChIKey: HMRLVTYOZSUQFT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 82.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide (CID 43997648) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide is CCOc1ccc(OCC(=O)N(CCN2CCOCC2)c2nc3c(OC)ccc(OC)c3s2)cc1.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is HMRLVTYOZSUQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-4-33-18-5-7-19(8-6-18)34-17-22(29)28(12-11-27-13-15-32-16-14-27)25-26-23-20(30-2)9-10-21(31-3)24(23)35-25/h5-10H,4,11-17H2,1-3H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 501.61 g/mol, XLogP of 3.46, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 43997648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).