N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide

C26H31F2N3O3S — CID 43999271

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide (PubChem CID 43999271) has the molecular formula C26H31F2N3O3S and a molecular weight of 503.62 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide
• PubChem CID: 43999271
• Molecular Formula: C26H31F2N3O3S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide
• SMILES: CCCCCOc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc1
• InChI: InChI=1S/C26H31F2N3O3S/c1-2-3-4-14-34-21-8-6-19(7-9-21)25(32)31(11-5-10-30-12-15-33-16-13-30)26-29-24-22(28)17-20(27)18-23(24)35-26/h6-9,17-18H,2-5,10-16H2,1H3
• InChIKey: PKRDBHQBJKZVHO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.51
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-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide (CID 43999271) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide.

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

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc1.

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

The InChIKey is PKRDBHQBJKZVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O3S/c1-2-3-4-14-34-21-8-6-19(7-9-21)25(32)31(11-5-10-30-12-15-33-16-13-30)26-29-24-22(28)17-20(27)18-23(24)35-26/h6-9,17-18H,2-5,10-16H2,1H3.

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide has a molecular weight of 503.62 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide is sourced from PubChem (CID 43999271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).