3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide

C27H21N3O2S — CID 22782709

About 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide

3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (PubChem CID 22782709) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
• PubChem CID: 22782709
• Molecular Formula: C27H21N3O2S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.14
• IUPAC Name: 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
• SMILES: Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1
• InChI: InChI=1S/C27H21N3O2S/c1-16-11-17(2)13-21(12-16)25(31)30-27(33)28-22-9-10-24-23(15-22)29-26(32-24)20-8-7-18-5-3-4-6-19(18)14-20/h3-15H,1-2H3,(H2,28,30,31,33)
• InChIKey: CNEWLRHSQHLUFG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	6.39
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 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?

The IUPAC name of 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (CID 22782709) is 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.

What is the SMILES notation for 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?

The canonical SMILES for 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1.

What is the InChIKey of 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?

The InChIKey is CNEWLRHSQHLUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c1-16-11-17(2)13-21(12-16)25(31)30-27(33)28-22-9-10-24-23(15-22)29-26(32-24)20-8-7-18-5-3-4-6-19(18)14-20/h3-15H,1-2H3,(H2,28,30,31,33).

What are the key properties of 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?

3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide has a molecular weight of 451.55 g/mol, XLogP of 6.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 22782709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).