N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C24H31ClN4O3S2 — CID 44937537

About N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride

N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 44937537) has the molecular formula C24H31ClN4O3S2 and a molecular weight of 523.12 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• PubChem CID: 44937537
• Molecular Formula: C24H31ClN4O3S2
• Molecular Weight: 523.12 g/mol
• Exact Mass: 522.15
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CCCSc1ccc(C)cc1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl
• InChI: InChI=1S/C24H30N4O3S2.ClH/c1-4-26(5-2)14-15-27(23(29)7-6-16-32-20-11-8-18(3)9-12-20)24-25-21-13-10-19(28(30)31)17-22(21)33-24;/h8-13,17H,4-7,14-16H2,1-3H3;1H
• InChIKey: WJUBIBYKSNUFGS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.12
LogP ≤ 5	6.18
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-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 44937537) is N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride is CCN(CC)CCN(C(=O)CCCSc1ccc(C)cc1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl.

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

The InChIKey is WJUBIBYKSNUFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2.ClH/c1-4-26(5-2)14-15-27(23(29)7-6-16-32-20-11-8-18(3)9-12-20)24-25-21-13-10-19(28(30)31)17-22(21)33-24;/h8-13,17H,4-7,14-16H2,1-3H3;1H.

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

N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 523.12 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 44937537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).