4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

C23H28ClN3O3S — CID 41076018

About 4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 41076018) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is 4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 41076018
• Molecular Formula: C23H28ClN3O3S
• Molecular Weight: 462.02 g/mol
• Exact Mass: 461.15
• IUPAC Name: 4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(Cl)c3s2)cc1
• InChI: InChI=1S/C23H28ClN3O3S/c1-5-6-15-30-17-9-7-16(8-10-17)22(28)27(14-13-26(2)3)23-25-20-19(29-4)12-11-18(24)21(20)31-23/h7-12H,5-6,13-15H2,1-4H3
• InChIKey: GMWUSAMIOIUWJK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.02
LogP ≤ 5	5.35
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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (CID 41076018) is 4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is CCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(Cl)c3s2)cc1.

What is the InChIKey of 4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is GMWUSAMIOIUWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c1-5-6-15-30-17-9-7-16(8-10-17)22(28)27(14-13-26(2)3)23-25-20-19(29-4)12-11-18(24)21(20)31-23/h7-12H,5-6,13-15H2,1-4H3.

What are the key properties of 4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 462.02 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 41076018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).