N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

C23H26Cl2FN3O2S2 — CID 44937074

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (PubChem CID 44937074) has the molecular formula C23H26Cl2FN3O2S2 and a molecular weight of 530.52 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
• PubChem CID: 44937074
• Molecular Formula: C23H26Cl2FN3O2S2
• Molecular Weight: 530.52 g/mol
• Exact Mass: 529.08
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
• SMILES: Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)CSc3ccc(F)cc3)nc12.Cl
• InChI: InChI=1S/C23H25ClFN3O2S2.ClH/c1-16-19(24)7-8-20-22(16)26-23(32-20)28(10-2-9-27-11-13-30-14-12-27)21(29)15-31-18-5-3-17(25)4-6-18;/h3-8H,2,9-15H2,1H3;1H
• InChIKey: RDMFKGNGWVZCNE-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (CID 44937074) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.

What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)CSc3ccc(F)cc3)nc12.Cl.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?

The InChIKey is RDMFKGNGWVZCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2S2.ClH/c1-16-19(24)7-8-20-22(16)26-23(32-20)28(10-2-9-27-11-13-30-14-12-27)21(29)15-31-18-5-3-17(25)4-6-18;/h3-8H,2,9-15H2,1H3;1H.

What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride has a molecular weight of 530.52 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 44937074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).