N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide

C25H30ClN3O3S2 — CID 43963021

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide (PubChem CID 43963021) has the molecular formula C25H30ClN3O3S2 and a molecular weight of 520.12 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide
• PubChem CID: 43963021
• Molecular Formula: C25H30ClN3O3S2
• Molecular Weight: 520.12 g/mol
• Exact Mass: 519.14
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide
• SMILES: COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)CCCSc3ccc(C)cc3)nc12
• InChI: InChI=1S/C25H30ClN3O3S2/c1-18-5-7-19(8-6-18)33-17-3-4-22(30)29(12-11-28-13-15-32-16-14-28)25-27-23-21(31-2)10-9-20(26)24(23)34-25/h5-10H,3-4,11-17H2,1-2H3
• InChIKey: XLXKISBPSKSJSC-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.12
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide (CID 43963021) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide is COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)CCCSc3ccc(C)cc3)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide?

The InChIKey is XLXKISBPSKSJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3S2/c1-18-5-7-19(8-6-18)33-17-3-4-22(30)29(12-11-28-13-15-32-16-14-28)25-27-23-21(31-2)10-9-20(26)24(23)34-25/h5-10H,3-4,11-17H2,1-2H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide has a molecular weight of 520.12 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide is sourced from PubChem (CID 43963021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).