N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C27H25N5O6S — CID 137066968

About N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 137066968) has the molecular formula C27H25N5O6S and a molecular weight of 547.59 g/mol. Its IUPAC name is N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 137066968
• Molecular Formula: C27H25N5O6S
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.15
• IUPAC Name: N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)ccc3O)nc2c1
• InChI: InChI=1S/C27H25N5O6S/c1-15-11-16(2)24-20(12-15)29-26(38-24)19-14-18(4-6-23(19)33)28-27(39)30-25(34)17-3-5-21(22(13-17)32(35)36)31-7-9-37-10-8-31/h3-6,11-14,33H,7-10H2,1-2H3,(H2,28,30,34,39)
• InChIKey: NOICXYIAUVDVRS-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 143.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', '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-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 137066968) is N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)ccc3O)nc2c1.

What is the InChIKey of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is NOICXYIAUVDVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O6S/c1-15-11-16(2)24-20(12-15)29-26(38-24)19-14-18(4-6-23(19)33)28-27(39)30-25(34)17-3-5-21(22(13-17)32(35)36)31-7-9-37-10-8-31/h3-6,11-14,33H,7-10H2,1-2H3,(H2,28,30,34,39).

What are the key properties of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 547.59 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 137066968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).