N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C26H23N3O5S — CID 135950429

About N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 135950429) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 135950429
• Molecular Formula: C26H23N3O5S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.14
• IUPAC Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3O)nc2c1
• InChI: InChI=1S/C26H23N3O5S/c1-3-14(2)15-4-8-21-19(10-15)28-25(34-21)18-7-6-17(12-20(18)30)27-26(35)29-24(31)16-5-9-22-23(11-16)33-13-32-22/h4-12,14,30H,3,13H2,1-2H3,(H2,27,29,31,35)/t14-/m0/s1
• InChIKey: YRJCCQKNBRZAJC-AWEZNQCLSA-N
• XLogP: 5.57
• TPSA: 105.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 135950429) is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3O)nc2c1.

What is the InChIKey of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is YRJCCQKNBRZAJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-3-14(2)15-4-8-21-19(10-15)28-25(34-21)18-7-6-17(12-20(18)30)27-26(35)29-24(31)16-5-9-22-23(11-16)33-13-32-22/h4-12,14,30H,3,13H2,1-2H3,(H2,27,29,31,35)/t14-/m0/s1.

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135950429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).