N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide

C25H27N3O3S — CID 30715249

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide (PubChem CID 30715249) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
• PubChem CID: 30715249
• Molecular Formula: C25H27N3O3S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.18
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
• SMILES: Cc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cc4ccccc4o3)nc2c1
• InChI: InChI=1S/C25H27N3O3S/c1-17-14-18(2)23-20(15-17)26-25(32-23)28(9-5-8-27-10-12-30-13-11-27)24(29)22-16-19-6-3-4-7-21(19)31-22/h3-4,6-7,14-16H,5,8-13H2,1-2H3
• InChIKey: RIEFOCJZHGXMEO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 58.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide (CID 30715249) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide is Cc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cc4ccccc4o3)nc2c1.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide?

The InChIKey is RIEFOCJZHGXMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-17-14-18(2)23-20(15-17)26-25(32-23)28(9-5-8-27-10-12-30-13-11-27)24(29)22-16-19-6-3-4-7-21(19)31-22/h3-4,6-7,14-16H,5,8-13H2,1-2H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 30715249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).