(11R)-N-benzyl-10-(3,5-dimethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

C26H25N3O2S — CID 95055623

About (11R)-N-benzyl-10-(3,5-dimethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

(11R)-N-benzyl-10-(3,5-dimethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 95055623) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is (11R)-N-benzyl-10-(3,5-dimethylphenyl)-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: (11R)-N-benzyl-10-(3,5-dimethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 95055623
• Molecular Formula: C26H25N3O2S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.17
• IUPAC Name: (11R)-N-benzyl-10-(3,5-dimethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: Cc1cc(C)cc(N2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccccc2)c1
• InChI: InChI=1S/C26H25N3O2S/c1-17-11-18(2)13-21(12-17)29-23(30)22-14-20-9-10-32-24(20)28(22)16-26(29,3)25(31)27-15-19-7-5-4-6-8-19/h4-14H,15-16H2,1-3H3,(H,27,31)/t26-/m1/s1
• InChIKey: LHNALHIHPRUDOW-AREMUKBSSA-N
• XLogP: 5.06
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11R)-N-benzyl-10-(3,5-dimethylphenyl)-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 (11R)-N-benzyl-10-(3,5-dimethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 95055623) is (11R)-N-benzyl-10-(3,5-dimethylphenyl)-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 (11R)-N-benzyl-10-(3,5-dimethylphenyl)-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 (11R)-N-benzyl-10-(3,5-dimethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is Cc1cc(C)cc(N2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccccc2)c1.

What is the InChIKey of (11R)-N-benzyl-10-(3,5-dimethylphenyl)-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 LHNALHIHPRUDOW-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-17-11-18(2)13-21(12-17)29-23(30)22-14-20-9-10-32-24(20)28(22)16-26(29,3)25(31)27-15-19-7-5-4-6-8-19/h4-14H,15-16H2,1-3H3,(H,27,31)/t26-/m1/s1.

What are the key properties of (11R)-N-benzyl-10-(3,5-dimethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

(11R)-N-benzyl-10-(3,5-dimethylphenyl)-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 443.57 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-benzyl-10-(3,5-dimethylphenyl)-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 95055623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).