N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C25H26Cl2N4O4S — CID 44929360

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 44929360) has the molecular formula C25H26Cl2N4O4S and a molecular weight of 549.48 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
• PubChem CID: 44929360
• Molecular Formula: C25H26Cl2N4O4S
• Molecular Weight: 549.48 g/mol
• Exact Mass: 548.11
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
• SMILES: Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.Cl
• InChI: InChI=1S/C25H25ClN4O4S.ClH/c1-16-13-18(26)15-20-23(16)27-25(35-20)29(8-7-28-9-11-34-12-10-28)24(33)17-3-2-4-19(14-17)30-21(31)5-6-22(30)32;/h2-4,13-15H,5-12H2,1H3;1H
• InChIKey: RNWKMKYKICHHMO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 44929360) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.Cl.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The InChIKey is RNWKMKYKICHHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4S.ClH/c1-16-13-18(26)15-20-23(16)27-25(35-20)29(8-7-28-9-11-34-12-10-28)24(33)17-3-2-4-19(14-17)30-21(31)5-6-22(30)32;/h2-4,13-15H,5-12H2,1H3;1H.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 549.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 44929360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).