N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C26H36ClN3O4S — CID 44894473

About N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44894473) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44894473
• Molecular Formula: C26H36ClN3O4S
• Molecular Weight: 522.11 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCOc1cc(C(=O)N(CCCN(C)C)c2nc3ccc(C)cc3s2)cc(OCC)c1OCC.Cl
• InChI: InChI=1S/C26H35N3O4S.ClH/c1-7-31-21-16-19(17-22(32-8-2)24(21)33-9-3)25(30)29(14-10-13-28(5)6)26-27-20-12-11-18(4)15-23(20)34-26;/h11-12,15-17H,7-10,13-14H2,1-6H3;1H
• InChIKey: KVWGBZFPKQOCFF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.11
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44894473) is N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCOc1cc(C(=O)N(CCCN(C)C)c2nc3ccc(C)cc3s2)cc(OCC)c1OCC.Cl.

What is the InChIKey of N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is KVWGBZFPKQOCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S.ClH/c1-7-31-21-16-19(17-22(32-8-2)24(21)33-9-3)25(30)29(14-10-13-28(5)6)26-27-20-12-11-18(4)15-23(20)34-26;/h11-12,15-17H,7-10,13-14H2,1-6H3;1H.

What are the key properties of N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 522.11 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-3,4,5-triethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44894473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).