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

C26H24ClN3O3S — CID 4033001

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

N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 4033001) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide
• PubChem CID: 4033001
• Molecular Formula: C26H24ClN3O3S
• Molecular Weight: 494.02 g/mol
• Exact Mass: 493.12
• IUPAC Name: N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(OC)cc4)c3)nc2c1
• InChI: InChI=1S/C26H24ClN3O3S/c1-4-15(2)17-8-12-23-22(13-17)28-25(33-23)18-7-11-20(27)21(14-18)29-26(34)30-24(31)16-5-9-19(32-3)10-6-16/h5-15H,4H2,1-3H3,(H2,29,30,31,34)
• InChIKey: LNIYIQJPQDOSBY-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.02
LogP ≤ 5	6.80
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 N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide?

The IUPAC name of N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide (CID 4033001) is N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide is CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(OC)cc4)c3)nc2c1.

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

The InChIKey is LNIYIQJPQDOSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-4-15(2)17-8-12-23-22(13-17)28-25(33-23)18-7-11-20(27)21(14-18)29-26(34)30-24(31)16-5-9-19(32-3)10-6-16/h5-15H,4H2,1-3H3,(H2,29,30,31,34).

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

N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 494.02 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 4033001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).