3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide

C26H24BrN3O3S — CID 98095987

About 3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide

3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 98095987) has the molecular formula C26H24BrN3O3S and a molecular weight of 538.47 g/mol. Its IUPAC name is 3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
• PubChem CID: 98095987
• Molecular Formula: C26H24BrN3O3S
• Molecular Weight: 538.47 g/mol
• Exact Mass: 537.07
• IUPAC Name: 3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
• SMILES: CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)c(Br)c4)c3)nc2c1
• InChI: InChI=1S/C26H24BrN3O3S/c1-4-15(2)16-8-11-23-21(14-16)29-25(33-23)18-6-5-7-19(12-18)28-26(34)30-24(31)17-9-10-22(32-3)20(27)13-17/h5-15H,4H2,1-3H3,(H2,28,30,31,34)/t15-/m1/s1
• InChIKey: PISCTKSRDIXFMX-OAHLLOKOSA-N
• XLogP: 6.91
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	6.91
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-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide?

The IUPAC name of 3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide (CID 98095987) is 3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide.

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

The canonical SMILES for 3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide is CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)c(Br)c4)c3)nc2c1.

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

The InChIKey is PISCTKSRDIXFMX-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24BrN3O3S/c1-4-15(2)16-8-11-23-21(14-16)29-25(33-23)18-6-5-7-19(12-18)28-26(34)30-24(31)17-9-10-22(32-3)20(27)13-17/h5-15H,4H2,1-3H3,(H2,28,30,31,34)/t15-/m1/s1.

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

3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 538.47 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 98095987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).