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

C26H33N3O3S2 — CID 18812808

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

4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 18812808) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
• PubChem CID: 18812808
• Molecular Formula: C26H33N3O3S2
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.20
• IUPAC Name: 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2C(C)(C)C)cc1
• InChI: InChI=1S/C26H33N3O3S2/c1-26(2,3)29-24(19-33-25(29)27-21-11-13-22(32-4)14-12-21)20-9-15-23(16-10-20)34(30,31)28-17-7-5-6-8-18-28/h9-16,19H,5-8,17-18H2,1-4H3/b27-25-
• InChIKey: QMVNWCOONDNHGI-RFBIWTDZSA-N
• XLogP: 5.78
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine (CID 18812808) is 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2C(C)(C)C)cc1.

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

The InChIKey is QMVNWCOONDNHGI-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-26(2,3)29-24(19-33-25(29)27-21-11-13-22(32-4)14-12-21)20-9-15-23(16-10-20)34(30,31)28-17-7-5-6-8-18-28/h9-16,19H,5-8,17-18H2,1-4H3/b27-25-.

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

4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 499.70 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18812808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).