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

C26H25N3O2S — CID 95055615

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

(11R)-N-benzyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 95055615) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is (11R)-N-benzyl-11-methyl-10-[(4-methylphenyl)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: (11R)-N-benzyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 95055615
• Molecular Formula: C26H25N3O2S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.17
• IUPAC Name: (11R)-N-benzyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: Cc1ccc(CN2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C26H25N3O2S/c1-18-8-10-20(11-9-18)16-29-23(30)22-14-21-12-13-32-24(21)28(22)17-26(29,2)25(31)27-15-19-6-4-3-5-7-19/h3-14H,15-17H2,1-2H3,(H,27,31)/t26-/m1/s1
• InChIKey: KGDGUZKROYVEQC-AREMUKBSSA-N
• XLogP: 4.74
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11R)-N-benzyl-11-methyl-10-[(4-methylphenyl)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 (11R)-N-benzyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 95055615) is (11R)-N-benzyl-11-methyl-10-[(4-methylphenyl)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 (11R)-N-benzyl-11-methyl-10-[(4-methylphenyl)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 (11R)-N-benzyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is Cc1ccc(CN2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccccc2)cc1.

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

The InChIKey is KGDGUZKROYVEQC-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-18-8-10-20(11-9-18)16-29-23(30)22-14-21-12-13-32-24(21)28(22)17-26(29,2)25(31)27-15-19-6-4-3-5-7-19/h3-14H,15-17H2,1-2H3,(H,27,31)/t26-/m1/s1.

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

(11R)-N-benzyl-11-methyl-10-[(4-methylphenyl)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 443.57 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-benzyl-11-methyl-10-[(4-methylphenyl)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 95055615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).