2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C34H26N6O5S — CID 17333931

About 2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 17333931) has the molecular formula C34H26N6O5S and a molecular weight of 630.69 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• PubChem CID: 17333931
• Molecular Formula: C34H26N6O5S
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.17
• IUPAC Name: 2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3c(-c4ccccc4)cnc4ccccc34)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
• InChI: InChI=1S/C34H26N6O5S/c41-32(25-19-23(40(42)43)11-12-29(25)39-14-16-44-17-15-39)38-34(46)36-22-10-13-30-28(18-22)37-33(45-30)31-24-8-4-5-9-27(24)35-20-26(31)21-6-2-1-3-7-21/h1-13,18-20H,14-17H2,(H2,36,38,41,46)
• InChIKey: HRLAVGSOOVDMIL-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 135.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	6.58
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 2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The IUPAC name of 2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 17333931) is 2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

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

The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3c(-c4ccccc4)cnc4ccccc34)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.

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

The InChIKey is HRLAVGSOOVDMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O5S/c41-32(25-19-23(40(42)43)11-12-29(25)39-14-16-44-17-15-39)38-34(46)36-22-10-13-30-28(18-22)37-33(45-30)31-24-8-4-5-9-27(24)35-20-26(31)21-6-2-1-3-7-21/h1-13,18-20H,14-17H2,(H2,36,38,41,46).

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

2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 630.69 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17333931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).