N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide

C25H26ClN3O4S — CID 29195204

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide (PubChem CID 29195204) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
• PubChem CID: 29195204
• Molecular Formula: C25H26ClN3O4S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.13
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
• SMILES: COc1cccc2cc(C(=O)N(CCCN3CCOCC3)c3nc4c(C)ccc(Cl)c4s3)oc12
• InChI: InChI=1S/C25H26ClN3O4S/c1-16-7-8-18(26)23-21(16)27-25(34-23)29(10-4-9-28-11-13-32-14-12-28)24(30)20-15-17-5-3-6-19(31-2)22(17)33-20/h3,5-8,15H,4,9-14H2,1-2H3
• InChIKey: FFJIGSIFAKVZFB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 68.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide (CID 29195204) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)N(CCCN3CCOCC3)c3nc4c(C)ccc(Cl)c4s3)oc12.

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

The InChIKey is FFJIGSIFAKVZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-16-7-8-18(26)23-21(16)27-25(34-23)29(10-4-9-28-11-13-32-14-12-28)24(30)20-15-17-5-3-6-19(31-2)22(17)33-20/h3,5-8,15H,4,9-14H2,1-2H3.

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide has a molecular weight of 500.02 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 29195204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).