N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide

C25H30FN3O2S2 — CID 29072717

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 29072717) has the molecular formula C25H30FN3O2S2 and a molecular weight of 487.67 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

• Compound Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
• PubChem CID: 29072717
• Molecular Formula: C25H30FN3O2S2
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.18
• IUPAC Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
• SMILES: Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)CCSc3ccc(F)cc3)nc12
• InChI: InChI=1S/C25H30FN3O2S2/c1-18-4-5-19(2)24-23(18)27-25(33-24)29(12-3-11-28-13-15-31-16-14-28)22(30)10-17-32-21-8-6-20(26)7-9-21/h4-9H,3,10-17H2,1-2H3
• InChIKey: XKASKMKQYCKBKW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?

The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide (CID 29072717) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide.

What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?

The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide is Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)CCSc3ccc(F)cc3)nc12.

What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?

The InChIKey is XKASKMKQYCKBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2S2/c1-18-4-5-19(2)24-23(18)27-25(33-24)29(12-3-11-28-13-15-31-16-14-28)22(30)10-17-32-21-8-6-20(26)7-9-21/h4-9H,3,10-17H2,1-2H3.

What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 487.67 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 29072717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).