N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide

C26H32ClN3O3S — CID 43963235

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide (PubChem CID 43963235) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide
• PubChem CID: 43963235
• Molecular Formula: C26H32ClN3O3S
• Molecular Weight: 502.08 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide
• SMILES: CCCCCOc1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)c1
• InChI: InChI=1S/C26H32ClN3O3S/c1-3-4-5-13-33-22-8-6-7-20(17-22)25(31)30(10-9-29-11-14-32-15-12-29)26-28-24-19(2)16-21(27)18-23(24)34-26/h6-8,16-18H,3-5,9-15H2,1-2H3
• InChIKey: CHMILFLVVJTXHC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.08
LogP ≤ 5	5.81
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 N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide (CID 43963235) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)c1.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide?

The InChIKey is CHMILFLVVJTXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3S/c1-3-4-5-13-33-22-8-6-7-20(17-22)25(31)30(10-9-29-11-14-32-15-12-29)26-28-24-19(2)16-21(27)18-23(24)34-26/h6-8,16-18H,3-5,9-15H2,1-2H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide has a molecular weight of 502.08 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide is sourced from PubChem (CID 43963235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).