3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide

C26H25N3O3S — CID 54859707

About 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide

3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide (PubChem CID 54859707) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
• PubChem CID: 54859707
• Molecular Formula: C26H25N3O3S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.16
• IUPAC Name: 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
• SMILES: COc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4cc(C(C)C)ccc4o3)cc2)c1
• InChI: InChI=1S/C26H25N3O3S/c1-16(2)18-9-12-23-22(15-18)28-24(32-23)13-17-7-10-20(11-8-17)27-26(33)29-25(30)19-5-4-6-21(14-19)31-3/h4-12,14-16H,13H2,1-3H3,(H2,27,29,30,33)
• InChIKey: RERXHLOVNCZYLI-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide (CID 54859707) is 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide is COc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4cc(C(C)C)ccc4o3)cc2)c1.

What is the InChIKey of 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?

The InChIKey is RERXHLOVNCZYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-16(2)18-9-12-23-22(15-18)28-24(32-23)13-17-7-10-20(11-8-17)27-26(33)29-25(30)19-5-4-6-21(14-19)31-3/h4-12,14-16H,13H2,1-3H3,(H2,27,29,30,33).

What are the key properties of 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?

3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide has a molecular weight of 459.57 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54859707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).