N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide

C22H24FN3O2S2 — CID 29071679

About N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29071679) has the molecular formula C22H24FN3O2S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 29071679
• Molecular Formula: C22H24FN3O2S2
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.13
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C22H24FN3O2S2/c1-29-18-6-3-16(4-7-18)21(27)26(10-2-9-25-11-13-28-14-12-25)22-24-19-8-5-17(23)15-20(19)30-22/h3-8,15H,2,9-14H2,1H3
• InChIKey: LJXOAZMABLNFKZ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 29071679) is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is CSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is LJXOAZMABLNFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S2/c1-29-18-6-3-16(4-7-18)21(27)26(10-2-9-25-11-13-28-14-12-25)22-24-19-8-5-17(23)15-20(19)30-22/h3-8,15H,2,9-14H2,1H3.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 445.59 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29071679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).