N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide

C26H33N3O3S2 — CID 29151663

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 29151663) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
• PubChem CID: 29151663
• Molecular Formula: C26H33N3O3S2
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.20
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
• SMILES: COc1ccc(SCCC(=O)N(CCCN2CCOCC2)c2nc3cc(C)cc(C)c3s2)cc1
• InChI: InChI=1S/C26H33N3O3S2/c1-19-17-20(2)25-23(18-19)27-26(34-25)29(11-4-10-28-12-14-32-15-13-28)24(30)9-16-33-22-7-5-21(31-3)6-8-22/h5-8,17-18H,4,9-16H2,1-3H3
• InChIKey: PDXLXMJNXPXTFS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide (CID 29151663) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide is COc1ccc(SCCC(=O)N(CCCN2CCOCC2)c2nc3cc(C)cc(C)c3s2)cc1.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?

The InChIKey is PDXLXMJNXPXTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-19-17-20(2)25-23(18-19)27-26(34-25)29(11-4-10-28-12-14-32-15-13-28)24(30)9-16-33-22-7-5-21(31-3)6-8-22/h5-8,17-18H,4,9-16H2,1-3H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 499.70 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 29151663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).