3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide

C26H24Br2N4O3S — CID 21172166

About 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide

3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide (PubChem CID 21172166) has the molecular formula C26H24Br2N4O3S and a molecular weight of 632.38 g/mol. Its IUPAC name is 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
• PubChem CID: 21172166
• Molecular Formula: C26H24Br2N4O3S
• Molecular Weight: 632.38 g/mol
• Exact Mass: 629.99
• IUPAC Name: 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
• SMILES: CCN(CC)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Br)cc(Br)c4OC)ccc3o2)cc1
• InChI: InChI=1S/C26H24Br2N4O3S/c1-4-32(5-2)18-9-6-15(7-10-18)25-30-21-14-17(8-11-22(21)35-25)29-26(36)31-24(33)19-12-16(27)13-20(28)23(19)34-3/h6-14H,4-5H2,1-3H3,(H2,29,31,33,36)
• InChIKey: XFNLCQQUWURBOI-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.38
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?

The IUPAC name of 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide (CID 21172166) is 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide.

What is the SMILES notation for 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?

The canonical SMILES for 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide is CCN(CC)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Br)cc(Br)c4OC)ccc3o2)cc1.

What is the InChIKey of 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?

The InChIKey is XFNLCQQUWURBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2N4O3S/c1-4-32(5-2)18-9-6-15(7-10-18)25-30-21-14-17(8-11-22(21)35-25)29-26(36)31-24(33)19-12-16(27)13-20(28)23(19)34-3/h6-14H,4-5H2,1-3H3,(H2,29,31,33,36).

What are the key properties of 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?

3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 632.38 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 21172166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).