5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide

C20H22BrN3O5S — CID 43997354

About 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide

5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide (PubChem CID 43997354) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
• PubChem CID: 43997354
• Molecular Formula: C20H22BrN3O5S
• Molecular Weight: 496.38 g/mol
• Exact Mass: 495.05
• IUPAC Name: 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
• SMILES: COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(Br)o3)nc12
• InChI: InChI=1S/C20H22BrN3O5S/c1-26-13-3-4-14(27-2)18-17(13)22-20(30-18)24(8-7-23-9-11-28-12-10-23)19(25)15-5-6-16(21)29-15/h3-6H,7-12H2,1-2H3
• InChIKey: IHGFHLBTAHULPS-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 77.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.38
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?

The IUPAC name of 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide (CID 43997354) is 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide is COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(Br)o3)nc12.

What is the InChIKey of 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?

The InChIKey is IHGFHLBTAHULPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-26-13-3-4-14(27-2)18-17(13)22-20(30-18)24(8-7-23-9-11-28-12-10-23)19(25)15-5-6-16(21)29-15/h3-6H,7-12H2,1-2H3.

What are the key properties of 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?

5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide has a molecular weight of 496.38 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 43997354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).