N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

C26H23N5O6S — CID 21168545

About N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 21168545) has the molecular formula C26H23N5O6S and a molecular weight of 533.57 g/mol. Its IUPAC name is N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
• PubChem CID: 21168545
• Molecular Formula: C26H23N5O6S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.14
• IUPAC Name: N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
• SMILES: COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)ccc3o2)cc1
• InChI: InChI=1S/C26H23N5O6S/c1-35-19-6-2-16(3-7-19)25-28-21-14-17(4-9-23(21)37-25)27-26(38)29-24(32)20-15-18(31(33)34)5-8-22(20)30-10-12-36-13-11-30/h2-9,14-15H,10-13H2,1H3,(H2,27,29,32,38)
• InChIKey: KCJMDQXQXUQZDU-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 132.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

The IUPAC name of N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 21168545) is N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

What is the SMILES notation for N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

The canonical SMILES for N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)ccc3o2)cc1.

What is the InChIKey of N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

The InChIKey is KCJMDQXQXUQZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O6S/c1-35-19-6-2-16(3-7-19)25-28-21-14-17(4-9-23(21)37-25)27-26(38)29-24(32)20-15-18(31(33)34)5-8-22(20)30-10-12-36-13-11-30/h2-9,14-15H,10-13H2,1H3,(H2,27,29,32,38).

What are the key properties of N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 533.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 21168545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).