N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride

C25H30ClN3O4S — CID 44916635

About N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride

N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 44916635) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride
• PubChem CID: 44916635
• Molecular Formula: C25H30ClN3O4S
• Molecular Weight: 504.05 g/mol
• Exact Mass: 503.16
• IUPAC Name: N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride
• SMILES: CCOc1cccc2cc(C(=O)N(CCCN(C)C)c3nc4c(OC)ccc(C)c4s3)oc12.Cl
• InChI: InChI=1S/C25H29N3O4S.ClH/c1-6-31-19-10-7-9-17-15-20(32-22(17)19)24(29)28(14-8-13-27(3)4)25-26-21-18(30-5)12-11-16(2)23(21)33-25;/h7,9-12,15H,6,8,13-14H2,1-5H3;1H
• InChIKey: ZDQHMHIJJAQYCO-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 68.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.05
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride (CID 44916635) is N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride?

The canonical SMILES for N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride is CCOc1cccc2cc(C(=O)N(CCCN(C)C)c3nc4c(OC)ccc(C)c4s3)oc12.Cl.

What is the InChIKey of N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride?

The InChIKey is ZDQHMHIJJAQYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S.ClH/c1-6-31-19-10-7-9-17-15-20(32-22(17)19)24(29)28(14-8-13-27(3)4)25-26-21-18(30-5)12-11-16(2)23(21)33-25;/h7,9-12,15H,6,8,13-14H2,1-5H3;1H.

What are the key properties of N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride?

N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 504.05 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-7-ethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 44916635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).