N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide

C24H31N3OS2 — CID 41085601

About N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide (PubChem CID 41085601) has the molecular formula C24H31N3OS2 and a molecular weight of 441.67 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
• PubChem CID: 41085601
• Molecular Formula: C24H31N3OS2
• Molecular Weight: 441.67 g/mol
• Exact Mass: 441.19
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
• SMILES: Cc1ccc(SCCCC(=O)N(CCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1
• InChI: InChI=1S/C24H31N3OS2/c1-17-8-11-20(12-9-17)29-16-6-7-22(28)27(15-14-26(4)5)24-25-23-19(3)18(2)10-13-21(23)30-24/h8-13H,6-7,14-16H2,1-5H3
• InChIKey: XPINHXCCHWDTSE-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.67
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide (CID 41085601) is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide is Cc1ccc(SCCCC(=O)N(CCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide?

The InChIKey is XPINHXCCHWDTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS2/c1-17-8-11-20(12-9-17)29-16-6-7-22(28)27(15-14-26(4)5)24-25-23-19(3)18(2)10-13-21(23)30-24/h8-13H,6-7,14-16H2,1-5H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide?

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide has a molecular weight of 441.67 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide is sourced from PubChem (CID 41085601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).