12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

C26H21N3OS2 — CID 11374478

About 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 11374478) has the molecular formula C26H21N3OS2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

• Compound Name: 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
• PubChem CID: 11374478
• Molecular Formula: C26H21N3OS2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.11
• IUPAC Name: 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
• SMILES: CC1(C(=O)Nc2nc(-c3cccc4ccccc34)cs2)CC2C(=S)NC1c1ccccc12
• InChI: InChI=1S/C26H21N3OS2/c1-26(13-20-17-10-4-5-11-19(17)22(26)28-23(20)31)24(30)29-25-27-21(14-32-25)18-12-6-8-15-7-2-3-9-16(15)18/h2-12,14,20,22H,13H2,1H3,(H,28,31)(H,27,29,30)
• InChIKey: XAKUFYSHTNLFIG-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The IUPAC name of 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 11374478) is 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.

What is the SMILES notation for 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The canonical SMILES for 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is CC1(C(=O)Nc2nc(-c3cccc4ccccc34)cs2)CC2C(=S)NC1c1ccccc12.

What is the InChIKey of 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The InChIKey is XAKUFYSHTNLFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3OS2/c1-26(13-20-17-10-4-5-11-19(17)22(26)28-23(20)31)24(30)29-25-27-21(14-32-25)18-12-6-8-15-7-2-3-9-16(15)18/h2-12,14,20,22H,13H2,1H3,(H,28,31)(H,27,29,30).

What are the key properties of 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 455.61 g/mol, XLogP of 6.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 11374478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).