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

C26H23N5O5S — CID 21167261

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

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 21167261) has the molecular formula C26H23N5O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
• PubChem CID: 21167261
• Molecular Formula: C26H23N5O5S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.14
• IUPAC Name: N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
• SMILES: O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
• InChI: InChI=1S/C26H23N5O5S/c32-24(20-15-19(31(33)34)9-10-22(20)30-11-13-35-14-12-30)29-26(37)27-16-17-5-7-18(8-6-17)25-28-21-3-1-2-4-23(21)36-25/h1-10,15H,11-14,16H2,(H2,27,29,32,37)
• InChIKey: WJEVJMXIVZDVFK-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 21167261) is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

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

The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.

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

The InChIKey is WJEVJMXIVZDVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5S/c32-24(20-15-19(31(33)34)9-10-22(20)30-11-13-35-14-12-30)29-26(37)27-16-17-5-7-18(8-6-17)25-28-21-3-1-2-4-23(21)36-25/h1-10,15H,11-14,16H2,(H2,27,29,32,37).

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

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 517.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 21167261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).