N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate

C29H27N3O4S — CID 21211925

About N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate

N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate (PubChem CID 21211925) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate.

Molecular Properties

• Compound Name: N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate
• PubChem CID: 21211925
• Molecular Formula: C29H27N3O4S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate
• SMILES: COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C.O
• InChI: InChI=1S/C29H25N3O3S.H2O/c1-16-12-17(2)26-24(13-16)30-28(35-26)21-10-7-11-23(18(21)3)31-29(36)32-27(33)22-14-19-8-5-6-9-20(19)15-25(22)34-4;/h5-15H,1-4H3,(H2,31,32,33,36);1H2
• InChIKey: PRJWSFHLYZFOIM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate?

The IUPAC name of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate (CID 21211925) is N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate.

What is the SMILES notation for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate?

The canonical SMILES for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C.O.

What is the InChIKey of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate?

The InChIKey is PRJWSFHLYZFOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S.H2O/c1-16-12-17(2)26-24(13-16)30-28(35-26)21-10-7-11-23(18(21)3)31-29(36)32-27(33)22-14-19-8-5-6-9-20(19)15-25(22)34-4;/h5-15H,1-4H3,(H2,31,32,33,36);1H2.

What are the key properties of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate?

N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate has a molecular weight of 513.62 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate is sourced from PubChem (CID 21211925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).