N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide

C24H29N5O6S — CID 43962351

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 43962351) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 43962351
• Molecular Formula: C24H29N5O6S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.18
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc12
• InChI: InChI=1S/C24H29N5O6S/c1-26(2)9-10-28(24-25-21-19(33-3)7-8-20(34-4)22(21)36-24)23(30)16-5-6-17(18(15-16)29(31)32)27-11-13-35-14-12-27/h5-8,15H,9-14H2,1-4H3
• InChIKey: IITIGFGSNWRCIC-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 110.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 43962351) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide is COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is IITIGFGSNWRCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-26(2)9-10-28(24-25-21-19(33-3)7-8-20(34-4)22(21)36-24)23(30)16-5-6-17(18(15-16)29(31)32)27-11-13-35-14-12-27/h5-8,15H,9-14H2,1-4H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 515.59 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 43962351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).