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

C27H35N3O4S — CID 29138548

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

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide (PubChem CID 29138548) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide
• PubChem CID: 29138548
• Molecular Formula: C27H35N3O4S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.23
• IUPAC Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide
• SMILES: CCCCCOc1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)c1
• InChI: InChI=1S/C27H35N3O4S/c1-4-5-6-16-34-22-9-7-8-21(19-22)26(31)30(13-12-29-14-17-33-18-15-29)27-28-24-23(32-3)11-10-20(2)25(24)35-27/h7-11,19H,4-6,12-18H2,1-3H3
• InChIKey: KVGIKYYYPSWDKZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	5.16
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-(2-morpholin-4-ylethyl)-3-pentoxybenzamide?

The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide (CID 29138548) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide.

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

The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)c1.

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

The InChIKey is KVGIKYYYPSWDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-4-5-6-16-34-22-9-7-8-21(19-22)26(31)30(13-12-29-14-17-33-18-15-29)27-28-24-23(32-3)11-10-20(2)25(24)35-27/h7-11,19H,4-6,12-18H2,1-3H3.

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

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide has a molecular weight of 497.66 g/mol, XLogP of 5.16, 11 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-(2-morpholin-4-ylethyl)-3-pentoxybenzamide is sourced from PubChem (CID 29138548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).