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

C25H20FN5O5S — CID 21167555

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

N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 21167555) has the molecular formula C25H20FN5O5S and a molecular weight of 521.53 g/mol. Its IUPAC name is N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
• PubChem CID: 21167555
• Molecular Formula: C25H20FN5O5S
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.12
• IUPAC Name: N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
• InChI: InChI=1S/C25H20FN5O5S/c26-19-4-2-1-3-17(19)24-28-20-13-15(5-8-22(20)36-24)27-25(37)29-23(32)18-14-16(31(33)34)6-7-21(18)30-9-11-35-12-10-30/h1-8,13-14H,9-12H2,(H2,27,29,32,37)
• InChIKey: YWSKVWQGJDFFBM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	4.51
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-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

The IUPAC name of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 21167555) is N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

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

The canonical SMILES for N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.

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

The InChIKey is YWSKVWQGJDFFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O5S/c26-19-4-2-1-3-17(19)24-28-20-13-15(5-8-22(20)36-24)27-25(37)29-23(32)18-14-16(31(33)34)6-7-21(18)30-9-11-35-12-10-30/h1-8,13-14H,9-12H2,(H2,27,29,32,37).

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

N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 521.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 21167555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).