N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide

C28H37N3O4S — CID 43999589

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide (PubChem CID 43999589) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide
• PubChem CID: 43999589
• Molecular Formula: C28H37N3O4S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.25
• IUPAC Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide
• SMILES: CCCCCOc1cccc(C(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)c1
• InChI: InChI=1S/C28H37N3O4S/c1-4-5-6-17-35-23-10-7-9-22(20-23)27(32)31(14-8-13-30-15-18-34-19-16-30)28-29-25-24(33-3)12-11-21(2)26(25)36-28/h7,9-12,20H,4-6,8,13-19H2,1-3H3
• InChIKey: DMWRUGPBLIBIEX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide?

The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide (CID 43999589) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide.

What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide?

The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)c1.

What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide?

The InChIKey is DMWRUGPBLIBIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-4-5-6-17-35-23-10-7-9-22(20-23)27(32)31(14-8-13-30-15-18-34-19-16-30)28-29-25-24(33-3)12-11-21(2)26(25)36-28/h7,9-12,20H,4-6,8,13-19H2,1-3H3.

What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide?

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide has a molecular weight of 511.69 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide is sourced from PubChem (CID 43999589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).