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

C25H34ClN3O2S2 — CID 44937574

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

N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride (PubChem CID 44937574) has the molecular formula C25H34ClN3O2S2 and a molecular weight of 508.15 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
• PubChem CID: 44937574
• Molecular Formula: C25H34ClN3O2S2
• Molecular Weight: 508.15 g/mol
• Exact Mass: 507.18
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
• SMILES: COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)CCCSc3ccc(C)cc3)nc12.Cl
• InChI: InChI=1S/C25H33N3O2S2.ClH/c1-18-9-12-20(13-10-18)31-17-6-8-22(29)28(16-7-15-27(3)4)25-26-23-21(30-5)14-11-19(2)24(23)32-25;/h9-14H,6-8,15-17H2,1-5H3;1H
• InChIKey: NMMVNTCPNXHCGL-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.15
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride (CID 44937574) is N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride is COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)CCCSc3ccc(C)cc3)nc12.Cl.

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

The InChIKey is NMMVNTCPNXHCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S2.ClH/c1-18-9-12-20(13-10-18)31-17-6-8-22(29)28(16-7-15-27(3)4)25-26-23-21(30-5)14-11-19(2)24(23)32-25;/h9-14H,6-8,15-17H2,1-5H3;1H.

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

N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride has a molecular weight of 508.15 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride is sourced from PubChem (CID 44937574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).