4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

C25H24BrN5O3S — CID 21037243

About 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 21037243) has the molecular formula C25H24BrN5O3S and a molecular weight of 554.47 g/mol. Its IUPAC name is 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• PubChem CID: 21037243
• Molecular Formula: C25H24BrN5O3S
• Molecular Weight: 554.47 g/mol
• Exact Mass: 553.08
• IUPAC Name: 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• SMILES: O=C(NCCN1CCOCC1)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1
• InChI: InChI=1S/C25H24BrN5O3S/c26-17-1-3-18(4-2-17)29-25-30-21-15-19(5-6-23(21)35-25)34-20-7-8-27-22(16-20)24(32)28-9-10-31-11-13-33-14-12-31/h1-8,15-16H,9-14H2,(H,28,32)(H,29,30)
• InChIKey: UZONSGZZWFYFQC-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The IUPAC name of 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (CID 21037243) is 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is O=C(NCCN1CCOCC1)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1.

What is the InChIKey of 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The InChIKey is UZONSGZZWFYFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O3S/c26-17-1-3-18(4-2-17)29-25-30-21-15-19(5-6-23(21)35-25)34-20-7-8-27-22(16-20)24(32)28-9-10-31-11-13-33-14-12-31/h1-8,15-16H,9-14H2,(H,28,32)(H,29,30).

What are the key properties of 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 554.47 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 21037243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).