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

C26H24ClN3O3S — CID 2065779

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

N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 2065779) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
• PubChem CID: 2065779
• Molecular Formula: C26H24ClN3O3S
• Molecular Weight: 494.02 g/mol
• Exact Mass: 493.12
• IUPAC Name: N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
• SMILES: CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)COc4ccccc4)c3)nc2c1
• InChI: InChI=1S/C26H24ClN3O3S/c1-3-16(2)17-10-12-23-22(13-17)28-25(33-23)18-9-11-20(27)21(14-18)29-26(34)30-24(31)15-32-19-7-5-4-6-8-19/h4-14,16H,3,15H2,1-2H3,(H2,29,30,31,34)/t16-/m1/s1
• InChIKey: GKWCSASGRXWOGQ-MRXNPFEDSA-N
• XLogP: 6.55
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.02
LogP ≤ 5	6.55
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-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide?

The IUPAC name of N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide (CID 2065779) is N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide is CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)COc4ccccc4)c3)nc2c1.

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

The InChIKey is GKWCSASGRXWOGQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-3-16(2)17-10-12-23-22(13-17)28-25(33-23)18-9-11-20(27)21(14-18)29-26(34)30-24(31)15-32-19-7-5-4-6-8-19/h4-14,16H,3,15H2,1-2H3,(H2,29,30,31,34)/t16-/m1/s1.

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

N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 494.02 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 2065779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).