2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C21H19Cl2F2N3O2S — CID 29071851

About 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29071851) has the molecular formula C21H19Cl2F2N3O2S and a molecular weight of 486.37 g/mol. Its IUPAC name is 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 29071851
• Molecular Formula: C21H19Cl2F2N3O2S
• Molecular Weight: 486.37 g/mol
• Exact Mass: 485.05
• IUPAC Name: 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: O=C(c1cc(Cl)ccc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C21H19Cl2F2N3O2S/c22-13-2-3-16(23)15(10-13)20(29)28(5-1-4-27-6-8-30-9-7-27)21-26-19-17(25)11-14(24)12-18(19)31-21/h2-3,10-12H,1,4-9H2
• InChIKey: NMIUXUZDLXFWNJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.37
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 29071851) is 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is O=C(c1cc(Cl)ccc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is NMIUXUZDLXFWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F2N3O2S/c22-13-2-3-16(23)15(10-13)20(29)28(5-1-4-27-6-8-30-9-7-27)21-26-19-17(25)11-14(24)12-18(19)31-21/h2-3,10-12H,1,4-9H2.

What are the key properties of 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 486.37 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29071851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).