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

C26H25N3O2S — CID 53033674

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

N-benzyl-11-methyl-10-[(2-methylphenyl)methyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 53033674) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-benzyl-11-methyl-10-[(2-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: N-benzyl-11-methyl-10-[(2-methylphenyl)methyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 53033674
• Molecular Formula: C26H25N3O2S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.17
• IUPAC Name: N-benzyl-11-methyl-10-[(2-methylphenyl)methyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: Cc1ccccc1CN1C(=O)c2cc3ccsc3n2CC1(C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H25N3O2S/c1-18-8-6-7-11-21(18)16-29-23(30)22-14-20-12-13-32-24(20)28(22)17-26(29,2)25(31)27-15-19-9-4-3-5-10-19/h3-14H,15-17H2,1-2H3,(H,27,31)
• InChIKey: OPXPYASFFQUVDZ-UHFFFAOYSA-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 N-benzyl-11-methyl-10-[(2-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 N-benzyl-11-methyl-10-[(2-methylphenyl)methyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 53033674) is N-benzyl-11-methyl-10-[(2-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 N-benzyl-11-methyl-10-[(2-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 N-benzyl-11-methyl-10-[(2-methylphenyl)methyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is Cc1ccccc1CN1C(=O)c2cc3ccsc3n2CC1(C)C(=O)NCc1ccccc1.

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

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

N-benzyl-11-methyl-10-[(2-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 N-benzyl-11-methyl-10-[(2-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 53033674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).