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

C24H31N3O2S2 — CID 41085597

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

N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide (PubChem CID 41085597) has the molecular formula C24H31N3O2S2 and a molecular weight of 457.67 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
• PubChem CID: 41085597
• Molecular Formula: C24H31N3O2S2
• Molecular Weight: 457.67 g/mol
• Exact Mass: 457.19
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
• SMILES: COc1ccc(C)c2sc(N(CCN(C)C)C(=O)CCCSc3ccc(C)cc3)nc12
• InChI: InChI=1S/C24H31N3O2S2/c1-17-8-11-19(12-9-17)30-16-6-7-21(28)27(15-14-26(3)4)24-25-22-20(29-5)13-10-18(2)23(22)31-24/h8-13H,6-7,14-16H2,1-5H3
• InChIKey: GUJPKKMABYRXLV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.67
LogP ≤ 5	5.39
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-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide (CID 41085597) is N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide.

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

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

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

The InChIKey is GUJPKKMABYRXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S2/c1-17-8-11-19(12-9-17)30-16-6-7-21(28)27(15-14-26(3)4)24-25-22-20(29-5)13-10-18(2)23(22)31-24/h8-13H,6-7,14-16H2,1-5H3.

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

N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide has a molecular weight of 457.67 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide is sourced from PubChem (CID 41085597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).