3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C27H27N3O3S — CID 39367733

About 3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 39367733) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• PubChem CID: 39367733
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: 3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• SMILES: CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1
• InChI: InChI=1S/C27H27N3O3S/c1-5-18(4)32-22-8-6-7-19(14-22)25(31)30-27(34)28-21-11-12-24-23(15-21)29-26(33-24)20-10-9-16(2)17(3)13-20/h6-15,18H,5H2,1-4H3,(H2,28,30,31,34)/t18-/m0/s1
• InChIKey: SNZGMRZRLTUYMT-SFHVURJKSA-N
• XLogP: 6.42
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	6.42
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 3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The IUPAC name of 3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 39367733) is 3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

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

The canonical SMILES for 3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1.

What is the InChIKey of 3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The InChIKey is SNZGMRZRLTUYMT-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-5-18(4)32-22-8-6-7-19(14-22)25(31)30-27(34)28-21-11-12-24-23(15-21)29-26(33-24)20-10-9-16(2)17(3)13-20/h6-15,18H,5H2,1-4H3,(H2,28,30,31,34)/t18-/m0/s1.

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

3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 473.60 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 39367733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).