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

C28H28ClN3O3S — CID 5029933

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

N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 5029933) has the molecular formula C28H28ClN3O3S and a molecular weight of 522.07 g/mol. Its IUPAC name is N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
• PubChem CID: 5029933
• Molecular Formula: C28H28ClN3O3S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.15
• IUPAC Name: N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)c3)nc2c1
• InChI: InChI=1S/C28H28ClN3O3S/c1-5-17(4)19-9-13-25-24(14-19)30-27(35-25)20-8-12-22(29)23(15-20)31-28(36)32-26(33)18-6-10-21(11-7-18)34-16(2)3/h6-17H,5H2,1-4H3,(H2,31,32,33,36)
• InChIKey: CNFSUEBHMFZCQU-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	7.58
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-propan-2-yloxybenzamide?

The IUPAC name of N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 5029933) is N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

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

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

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

The InChIKey is CNFSUEBHMFZCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3S/c1-5-17(4)19-9-13-25-24(14-19)30-27(35-25)20-8-12-22(29)23(15-20)31-28(36)32-26(33)18-6-10-21(11-7-18)34-16(2)3/h6-17H,5H2,1-4H3,(H2,31,32,33,36).

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

N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 522.07 g/mol, XLogP of 7.58, 7 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-propan-2-yloxybenzamide is sourced from PubChem (CID 5029933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).