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

C28H29N3O3S — CID 28873673

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide (PubChem CID 28873673) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide
• PubChem CID: 28873673
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide
• SMILES: CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1
• InChI: InChI=1S/C28H29N3O3S/c1-4-15-33-23-8-6-7-21(16-23)26(32)31-28(35)29-22-12-9-19(10-13-22)27-30-24-17-20(18(3)5-2)11-14-25(24)34-27/h6-14,16-18H,4-5,15H2,1-3H3,(H2,29,31,32,35)/t18-/m0/s1
• InChIKey: FYWZQACRTWWVOL-SFHVURJKSA-N
• XLogP: 6.92
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	6.92
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 N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide?

The IUPAC name of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide (CID 28873673) is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide.

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

The canonical SMILES for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1.

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

The InChIKey is FYWZQACRTWWVOL-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-4-15-33-23-8-6-7-21(16-23)26(32)31-28(35)29-22-12-9-19(10-13-22)27-30-24-17-20(18(3)5-2)11-14-25(24)34-27/h6-14,16-18H,4-5,15H2,1-3H3,(H2,29,31,32,35)/t18-/m0/s1.

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 487.63 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-propoxybenzamide is sourced from PubChem (CID 28873673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).