4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C24H31Cl2N3OS2 — CID 44937865

About 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 44937865) has the molecular formula C24H31Cl2N3OS2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• PubChem CID: 44937865
• Molecular Formula: C24H31Cl2N3OS2
• Molecular Weight: 512.57 g/mol
• Exact Mass: 511.13
• IUPAC Name: 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• SMILES: Cc1ccc(C)c2sc(N(CCCN(C)C)C(=O)CCCSc3ccc(Cl)cc3)nc12.Cl
• InChI: InChI=1S/C24H30ClN3OS2.ClH/c1-17-8-9-18(2)23-22(17)26-24(31-23)28(15-6-14-27(3)4)21(29)7-5-16-30-20-12-10-19(25)11-13-20;/h8-13H,5-7,14-16H2,1-4H3;1H
• InChIKey: MIOHNABWEWYSER-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	6.85
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 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 44937865) is 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is Cc1ccc(C)c2sc(N(CCCN(C)C)C(=O)CCCSc3ccc(Cl)cc3)nc12.Cl.

What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The InChIKey is MIOHNABWEWYSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3OS2.ClH/c1-17-8-9-18(2)23-22(17)26-24(31-23)28(15-6-14-27(3)4)21(29)7-5-16-30-20-12-10-19(25)11-13-20;/h8-13H,5-7,14-16H2,1-4H3;1H.

What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 512.57 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 44937865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).