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

C27H27N3O3S — CID 28842424

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (PubChem CID 28842424) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
• PubChem CID: 28842424
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4C)cc3)nc2c1
• InChI: InChI=1S/C27H27N3O3S/c1-4-17(2)20-11-14-24-22(15-20)29-26(33-24)19-9-12-21(13-10-19)28-27(34)30-25(31)16-32-23-8-6-5-7-18(23)3/h5-15,17H,4,16H2,1-3H3,(H2,28,30,31,34)/t17-/m0/s1
• InChIKey: YOSQFPKMUZIDTK-KRWDZBQOSA-N
• XLogP: 6.21
• 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	473.60
LogP ≤ 5	6.21
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-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?

The IUPAC name of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (CID 28842424) is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.

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

The canonical SMILES for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4C)cc3)nc2c1.

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

The InChIKey is YOSQFPKMUZIDTK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-4-17(2)20-11-14-24-22(15-20)29-26(33-24)19-9-12-21(13-10-19)28-27(34)30-25(31)16-32-23-8-6-5-7-18(23)3/h5-15,17H,4,16H2,1-3H3,(H2,28,30,31,34)/t17-/m0/s1.

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 473.60 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 28842424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).