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

C22H24BrN3O2S2 — CID 29071769

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

N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29071769) has the molecular formula C22H24BrN3O2S2 and a molecular weight of 506.49 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 29071769
• Molecular Formula: C22H24BrN3O2S2
• Molecular Weight: 506.49 g/mol
• Exact Mass: 505.05
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CSc1ccccc1C(=O)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C22H24BrN3O2S2/c1-29-19-6-3-2-5-17(19)21(27)26(10-4-9-25-11-13-28-14-12-25)22-24-18-8-7-16(23)15-20(18)30-22/h2-3,5-8,15H,4,9-14H2,1H3
• InChIKey: AUYWXHIRIJDVNF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 29071769) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is CSc1ccccc1C(=O)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1.

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

The InChIKey is AUYWXHIRIJDVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2S2/c1-29-19-6-3-2-5-17(19)21(27)26(10-4-9-25-11-13-28-14-12-25)22-24-18-8-7-16(23)15-20(18)30-22/h2-3,5-8,15H,4,9-14H2,1H3.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 506.49 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29071769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).