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

C26H23Br2N3O3S — CID 17314622

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

3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 17314622) has the molecular formula C26H23Br2N3O3S and a molecular weight of 617.36 g/mol. Its IUPAC name is 3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
• PubChem CID: 17314622
• Molecular Formula: C26H23Br2N3O3S
• Molecular Weight: 617.36 g/mol
• Exact Mass: 614.98
• IUPAC Name: 3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
• SMILES: COc1c(Br)cc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1
• InChI: InChI=1S/C26H23Br2N3O3S/c1-14(2)17-8-9-22-21(10-17)30-25(34-22)16-6-4-15(5-7-16)13-29-26(35)31-24(32)19-11-18(27)12-20(28)23(19)33-3/h4-12,14H,13H2,1-3H3,(H2,29,31,32,35)
• InChIKey: DHYAKVLMVGAGEL-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.36
LogP ≤ 5	6.96
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 3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide?

The IUPAC name of 3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide (CID 17314622) is 3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide.

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

The canonical SMILES for 3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide is COc1c(Br)cc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1.

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

The InChIKey is DHYAKVLMVGAGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Br2N3O3S/c1-14(2)17-8-9-22-21(10-17)30-25(34-22)16-6-4-15(5-7-16)13-29-26(35)31-24(32)19-11-18(27)12-20(28)23(19)33-3/h4-12,14H,13H2,1-3H3,(H2,29,31,32,35).

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

3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 617.36 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 17314622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).