4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine

C29H38N4O4S2 — CID 18812836

About 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine

4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine (PubChem CID 18812836) has the molecular formula C29H38N4O4S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine
• PubChem CID: 18812836
• Molecular Formula: C29H38N4O4S2
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.23
• IUPAC Name: 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2CCCN2CCOCC2)cc1
• InChI: InChI=1S/C29H38N4O4S2/c1-36-26-11-9-25(10-12-26)30-29-33(18-6-15-31-19-21-37-22-20-31)28(23-38-29)24-7-13-27(14-8-24)39(34,35)32-16-4-2-3-5-17-32/h7-14,23H,2-6,15-22H2,1H3/b30-29-
• InChIKey: YNIOOCNQNYCCAG-FLWNBWAVSA-N
• XLogP: 4.74
• TPSA: 76.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine (CID 18812836) is 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2CCCN2CCOCC2)cc1.

What is the InChIKey of 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine?

The InChIKey is YNIOOCNQNYCCAG-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H38N4O4S2/c1-36-26-11-9-25(10-12-26)30-29-33(18-6-15-31-19-21-37-22-20-31)28(23-38-29)24-7-13-27(14-8-24)39(34,35)32-16-4-2-3-5-17-32/h7-14,23H,2-6,15-22H2,1H3/b30-29-.

What are the key properties of 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine?

4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine has a molecular weight of 570.78 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18812836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).