N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide

C23H28N4O3S2 — CID 41085559

About N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide

N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 41085559) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 41085559
• Molecular Formula: C23H28N4O3S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.16
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
• SMILES: Cc1ccc(SCCCC(=O)N(CCCN(C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1
• InChI: InChI=1S/C23H28N4O3S2/c1-17-7-10-19(11-8-17)31-15-4-6-22(28)26(14-5-13-25(2)3)23-24-20-12-9-18(27(29)30)16-21(20)32-23/h7-12,16H,4-6,13-15H2,1-3H3
• InChIKey: GUXBEFYCZONOEW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide (CID 41085559) is N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide is Cc1ccc(SCCCC(=O)N(CCCN(C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?

The InChIKey is GUXBEFYCZONOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-17-7-10-19(11-8-17)31-15-4-6-22(28)26(14-5-13-25(2)3)23-24-20-12-9-18(27(29)30)16-21(20)32-23/h7-12,16H,4-6,13-15H2,1-3H3.

What are the key properties of N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?

N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 472.64 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 41085559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).