N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C27H19N3O4S — CID 3292658

About N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3292658) has the molecular formula C27H19N3O4S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 3292658
• Molecular Formula: C27H19N3O4S
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.11
• IUPAC Name: N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H19N3O4S/c31-25(17-8-10-23-24(14-17)33-13-12-32-23)30-27(35)28-18-9-11-22-21(15-18)29-26(34-22)20-7-3-5-16-4-1-2-6-19(16)20/h1-11,14-15H,12-13H2,(H2,28,30,31,35)
• InChIKey: GDGGKFUWMBPXOD-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3292658) is N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is GDGGKFUWMBPXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4S/c31-25(17-8-10-23-24(14-17)33-13-12-32-23)30-27(35)28-18-9-11-22-21(15-18)29-26(34-22)20-7-3-5-16-4-1-2-6-19(16)20/h1-11,14-15H,12-13H2,(H2,28,30,31,35).

What are the key properties of N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3292658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).