N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide

C22H23ClFN3O2S2 — CID 29071395

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 29071395) has the molecular formula C22H23ClFN3O2S2 and a molecular weight of 480.03 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 29071395
• Molecular Formula: C22H23ClFN3O2S2
• Molecular Weight: 480.03 g/mol
• Exact Mass: 479.09
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: O=C(CSc1ccc(F)cc1)N(CCCN1CCOCC1)c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C22H23ClFN3O2S2/c23-16-2-7-19-20(14-16)31-22(25-19)27(9-1-8-26-10-12-29-13-11-26)21(28)15-30-18-5-3-17(24)4-6-18/h2-7,14H,1,8-13,15H2
• InChIKey: AKNAANODIJIWEZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.03
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide (CID 29071395) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide is O=C(CSc1ccc(F)cc1)N(CCCN1CCOCC1)c1nc2ccc(Cl)cc2s1.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?

The InChIKey is AKNAANODIJIWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2S2/c23-16-2-7-19-20(14-16)31-22(25-19)27(9-1-8-26-10-12-29-13-11-26)21(28)15-30-18-5-3-17(24)4-6-18/h2-7,14H,1,8-13,15H2.

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 480.03 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 29071395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).