N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

C25H22ClN3O3S — CID 53066473

About N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 53066473) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 53066473
• Molecular Formula: C25H22ClN3O3S
• Molecular Weight: 479.99 g/mol
• Exact Mass: 479.11
• IUPAC Name: N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: COc1ccccc1N1C(=O)c2cc3ccsc3n2CC1(C)C(=O)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H22ClN3O3S/c1-25(24(31)27-14-16-7-9-18(26)10-8-16)15-28-20(13-17-11-12-33-23(17)28)22(30)29(25)19-5-3-4-6-21(19)32-2/h3-13H,14-15H2,1-2H3,(H,27,31)
• InChIKey: XEVLUBFRRJQIRR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.99
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 53066473) is N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is COc1ccccc1N1C(=O)c2cc3ccsc3n2CC1(C)C(=O)NCc1ccc(Cl)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The InChIKey is XEVLUBFRRJQIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-25(24(31)27-14-16-7-9-18(26)10-8-16)15-28-20(13-17-11-12-33-23(17)28)22(30)29(25)19-5-3-4-6-21(19)32-2/h3-13H,14-15H2,1-2H3,(H,27,31).

What are the key properties of N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide has a molecular weight of 479.99 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-10-(2-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is sourced from PubChem (CID 53066473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).