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

C25H34ClN3O2S2 — CID 44937615

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

N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 44937615) has the molecular formula C25H34ClN3O2S2 and a molecular weight of 508.15 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• PubChem CID: 44937615
• Molecular Formula: C25H34ClN3O2S2
• Molecular Weight: 508.15 g/mol
• Exact Mass: 507.18
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CCCSc1ccc(OC)cc1)c1nc2ccc(C)cc2s1.Cl
• InChI: InChI=1S/C25H33N3O2S2.ClH/c1-5-27(6-2)15-16-28(25-26-22-14-9-19(3)18-23(22)32-25)24(29)8-7-17-31-21-12-10-20(30-4)11-13-21;/h9-14,18H,5-8,15-17H2,1-4H3;1H
• InChIKey: BJTFKPZPFRUXRF-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.15
LogP ≤ 5	6.28
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-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 44937615) is N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

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

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

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

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

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

N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 508.15 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 44937615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).