5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

C29H24BrN3O3S — CID 17316477

About 5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17316477) has the molecular formula C29H24BrN3O3S and a molecular weight of 574.50 g/mol. Its IUPAC name is 5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• PubChem CID: 17316477
• Molecular Formula: C29H24BrN3O3S
• Molecular Weight: 574.50 g/mol
• Exact Mass: 573.07
• IUPAC Name: 5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• SMILES: COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cccc2c(Br)cccc12
• InChI: InChI=1S/C29H24BrN3O3S/c1-16(2)17-10-13-26-24(14-17)31-28(36-26)18-11-12-25(35-3)23(15-18)32-29(37)33-27(34)21-8-4-7-20-19(21)6-5-9-22(20)30/h4-16H,1-3H3,(H2,32,33,34,37)
• InChIKey: ZYBXRAKNAXDAPL-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	7.67
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 5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The IUPAC name of 5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 17316477) is 5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

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

The canonical SMILES for 5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cccc2c(Br)cccc12.

What is the InChIKey of 5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The InChIKey is ZYBXRAKNAXDAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O3S/c1-16(2)17-10-13-26-24(14-17)31-28(36-26)18-11-12-25(35-3)23(15-18)32-29(37)33-27(34)21-8-4-7-20-19(21)6-5-9-22(20)30/h4-16H,1-3H3,(H2,32,33,34,37).

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

5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 574.50 g/mol, XLogP of 7.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17316477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).