N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide

C23H26ClN5O4S — CID 43964975

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 43964975) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 43964975
• Molecular Formula: C23H26ClN5O4S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: CN(C)CCCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C23H26ClN5O4S/c1-26(2)8-3-9-28(23-25-18-6-5-17(24)15-21(18)34-23)22(30)16-4-7-19(20(14-16)29(31)32)27-10-12-33-13-11-27/h4-7,14-15H,3,8-13H2,1-2H3
• InChIKey: NVHVTICYPDDRRU-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 92.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 43964975) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide is CN(C)CCCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2ccc(Cl)cc2s1.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is NVHVTICYPDDRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-26(2)8-3-9-28(23-25-18-6-5-17(24)15-21(18)34-23)22(30)16-4-7-19(20(14-16)29(31)32)27-10-12-33-13-11-27/h4-7,14-15H,3,8-13H2,1-2H3.

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 504.01 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 43964975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).