4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide

C30H43ClN4O3S — CID 67319122

About 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide

4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide (PubChem CID 67319122) has the molecular formula C30H43ClN4O3S and a molecular weight of 575.22 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide
• PubChem CID: 67319122
• Molecular Formula: C30H43ClN4O3S
• Molecular Weight: 575.22 g/mol
• Exact Mass: 574.27
• IUPAC Name: 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide
• SMILES: CC(C)C(C(C)C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCCNCCc1ccc(Cl)cc1
• InChI: InChI=1S/C30H43ClN4O3S/c1-20(2)28(21(3)4)35(26(37)6-5-15-32-16-13-22-7-10-24(31)11-8-22)19-18-33-17-14-23-9-12-25(36)27-29(23)39-30(38)34-27/h7-12,20-21,28,32-33,36H,5-6,13-19H2,1-4H3,(H,34,38)
• InChIKey: XKQPZZKLQUJTSF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 97.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.22
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
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 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide?

The IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide (CID 67319122) is 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide.

What is the SMILES notation for 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide?

The canonical SMILES for 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide is CC(C)C(C(C)C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCCNCCc1ccc(Cl)cc1.

What is the InChIKey of 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide?

The InChIKey is XKQPZZKLQUJTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN4O3S/c1-20(2)28(21(3)4)35(26(37)6-5-15-32-16-13-22-7-10-24(31)11-8-22)19-18-33-17-14-23-9-12-25(36)27-29(23)39-30(38)34-27/h7-12,20-21,28,32-33,36H,5-6,13-19H2,1-4H3,(H,34,38).

What are the key properties of 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide?

4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide has a molecular weight of 575.22 g/mol, XLogP of 5.20, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide is sourced from PubChem (CID 67319122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).