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

C24H30ClN3O3S — CID 43995045

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

3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43995045) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is 3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 43995045
• Molecular Formula: C24H30ClN3O3S
• Molecular Weight: 476.04 g/mol
• Exact Mass: 475.17
• IUPAC Name: 3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: CCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(Cl)c3s2)c1
• InChI: InChI=1S/C24H30ClN3O3S/c1-5-6-15-31-18-10-7-9-17(16-18)23(29)28(14-8-13-27(2)3)24-26-21-20(30-4)12-11-19(25)22(21)32-24/h7,9-12,16H,5-6,8,13-15H2,1-4H3
• InChIKey: WLPFBJMZCHXBCX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.04
LogP ≤ 5	5.74
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 3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?

The IUPAC name of 3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 43995045) is 3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

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

The canonical SMILES for 3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is CCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(Cl)c3s2)c1.

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

The InChIKey is WLPFBJMZCHXBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-5-6-15-31-18-10-7-9-17(16-18)23(29)28(14-8-13-27(2)3)24-26-21-20(30-4)12-11-19(25)22(21)32-24/h7,9-12,16H,5-6,8,13-15H2,1-4H3.

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

3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 476.04 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43995045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).