N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide

C28H29N3O3S — CID 29070738

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide (PubChem CID 29070738) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
• PubChem CID: 29070738
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
• SMILES: COc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(-c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C28H29N3O3S/c1-33-24-12-13-25-26(20-24)35-28(29-25)31(15-5-14-30-16-18-34-19-17-30)27(32)23-10-8-22(9-11-23)21-6-3-2-4-7-21/h2-4,6-13,20H,5,14-19H2,1H3
• InChIKey: KZILRUHILAKQGV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide (CID 29070738) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide.

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

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide is COc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(-c4ccccc4)cc3)sc2c1.

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

The InChIKey is KZILRUHILAKQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-33-24-12-13-25-26(20-24)35-28(29-25)31(15-5-14-30-16-18-34-19-17-30)27(32)23-10-8-22(9-11-23)21-6-3-2-4-7-21/h2-4,6-13,20H,5,14-19H2,1H3.

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide has a molecular weight of 487.63 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide is sourced from PubChem (CID 29070738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).