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

C23H27N3O2S — CID 40598606

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

N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 40598606) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide
• PubChem CID: 40598606
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.18
• IUPAC Name: N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)CC(C)C)c3)nc2c1
• InChI: InChI=1S/C23H27N3O2S/c1-5-15(4)16-9-10-20-19(13-16)25-22(28-20)17-7-6-8-18(12-17)24-23(29)26-21(27)11-14(2)3/h6-10,12-15H,5,11H2,1-4H3,(H2,24,26,27,29)/t15-/m0/s1
• InChIKey: OAXYWIPEKUWLHB-HNNXBMFYSA-N
• XLogP: 5.87
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	5.87
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-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide?

The IUPAC name of N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide (CID 40598606) is N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide.

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

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

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

The InChIKey is OAXYWIPEKUWLHB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-5-15(4)16-9-10-20-19(13-16)25-22(28-20)17-7-6-8-18(12-17)24-23(29)26-21(27)11-14(2)3/h6-10,12-15H,5,11H2,1-4H3,(H2,24,26,27,29)/t15-/m0/s1.

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

N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 409.56 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 40598606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).