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

C26H25N3O2S — CID 27236054

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

N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 27236054) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 27236054
• Molecular Formula: C26H25N3O2S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.17
• IUPAC Name: N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide
• SMILES: CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)Cc4ccccc4)c3)nc2c1
• InChI: InChI=1S/C26H25N3O2S/c1-3-17(2)19-12-13-23-22(16-19)28-25(31-23)20-10-7-11-21(15-20)27-26(32)29-24(30)14-18-8-5-4-6-9-18/h4-13,15-17H,3,14H2,1-2H3,(H2,27,29,30,32)/t17-/m1/s1
• InChIKey: GYYPXJNDFGSTHF-QGZVFWFLSA-N
• XLogP: 6.06
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide (CID 27236054) is N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide is CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)Cc4ccccc4)c3)nc2c1.

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

The InChIKey is GYYPXJNDFGSTHF-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-3-17(2)19-12-13-23-22(16-19)28-25(31-23)20-10-7-11-21(15-20)27-26(32)29-24(30)14-18-8-5-4-6-9-18/h4-13,15-17H,3,14H2,1-2H3,(H2,27,29,30,32)/t17-/m1/s1.

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

N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 443.57 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 27236054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).