4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C25H31Cl2N3O3S — CID 44929334

About 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 44929334) has the molecular formula C25H31Cl2N3O3S and a molecular weight of 524.51 g/mol. Its IUPAC name is 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
• PubChem CID: 44929334
• Molecular Formula: C25H31Cl2N3O3S
• Molecular Weight: 524.51 g/mol
• Exact Mass: 523.15
• IUPAC Name: 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
• SMILES: CCCCOc1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl
• InChI: InChI=1S/C25H30ClN3O3S.ClH/c1-3-4-13-32-21-7-5-19(6-8-21)24(30)29(10-9-28-11-14-31-15-12-28)25-27-23-18(2)16-20(26)17-22(23)33-25;/h5-8,16-17H,3-4,9-15H2,1-2H3;1H
• InChIKey: CZUVIAIKMGAJQY-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The IUPAC name of 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 44929334) is 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

What is the SMILES notation for 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The canonical SMILES for 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is CCCCOc1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl.

What is the InChIKey of 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The InChIKey is CZUVIAIKMGAJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3S.ClH/c1-3-4-13-32-21-7-5-19(6-8-21)24(30)29(10-9-28-11-14-31-15-12-28)25-27-23-18(2)16-20(26)17-22(23)33-25;/h5-8,16-17H,3-4,9-15H2,1-2H3;1H.

What are the key properties of 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 524.51 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 44929334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).