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

C26H24N4O4S — CID 28873712

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 28873712) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 28873712
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)nc2c1
• InChI: InChI=1S/C26H24N4O4S/c1-4-15(2)18-9-12-23-21(13-18)28-25(34-23)17-7-10-20(11-8-17)27-26(35)29-24(31)19-6-5-16(3)22(14-19)30(32)33/h5-15H,4H2,1-3H3,(H2,27,29,31,35)/t15-/m0/s1
• InChIKey: SJTDXABTSRJYIX-HNNXBMFYSA-N
• XLogP: 6.35
• TPSA: 110.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (CID 28873712) is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.

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

The canonical SMILES for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)nc2c1.

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

The InChIKey is SJTDXABTSRJYIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-4-15(2)18-9-12-23-21(13-18)28-25(34-23)17-7-10-20(11-8-17)27-26(35)29-24(31)19-6-5-16(3)22(14-19)30(32)33/h5-15H,4H2,1-3H3,(H2,27,29,31,35)/t15-/m0/s1.

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 488.57 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 28873712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).