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

C29H31N3O3S — CID 4631303

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

N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide (PubChem CID 4631303) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide
• PubChem CID: 4631303
• Molecular Formula: C29H31N3O3S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide
• SMILES: CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)CC)ccc4o3)cc2)c1
• InChI: InChI=1S/C29H31N3O3S/c1-4-6-16-34-24-9-7-8-22(17-24)27(33)32-29(36)30-23-13-10-20(11-14-23)28-31-25-18-21(19(3)5-2)12-15-26(25)35-28/h7-15,17-19H,4-6,16H2,1-3H3,(H2,30,32,33,36)
• InChIKey: BMPBSAVXEMAXAT-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide (CID 4631303) is N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide.

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

The canonical SMILES for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)CC)ccc4o3)cc2)c1.

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

The InChIKey is BMPBSAVXEMAXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-4-6-16-34-24-9-7-8-22(17-24)27(33)32-29(36)30-23-13-10-20(11-14-23)28-31-25-18-21(19(3)5-2)12-15-26(25)35-28/h7-15,17-19H,4-6,16H2,1-3H3,(H2,30,32,33,36).

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

N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide has a molecular weight of 501.65 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide is sourced from PubChem (CID 4631303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).