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

C28H28ClN3O3S — CID 6590163

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

N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 6590163) has the molecular formula C28H28ClN3O3S and a molecular weight of 522.07 g/mol. Its IUPAC name is N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide
• PubChem CID: 6590163
• Molecular Formula: C28H28ClN3O3S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.15
• IUPAC Name: N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc([C@@H](C)CC)ccc4o3)ccc2Cl)cc1
• InChI: InChI=1S/C28H28ClN3O3S/c1-4-14-34-21-10-6-18(7-11-21)26(33)32-28(36)31-23-16-20(8-12-22(23)29)27-30-24-15-19(17(3)5-2)9-13-25(24)35-27/h6-13,15-17H,4-5,14H2,1-3H3,(H2,31,32,33,36)/t17-/m0/s1
• InChIKey: VGXIMXNLWKIRSJ-KRWDZBQOSA-N
• XLogP: 7.58
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	7.58
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-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide?

The IUPAC name of N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide (CID 6590163) is N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide.

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

The canonical SMILES for N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc([C@@H](C)CC)ccc4o3)ccc2Cl)cc1.

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

The InChIKey is VGXIMXNLWKIRSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28ClN3O3S/c1-4-14-34-21-10-6-18(7-11-21)26(33)32-28(36)31-23-16-20(8-12-22(23)29)27-30-24-15-19(17(3)5-2)9-13-25(24)35-27/h6-13,15-17H,4-5,14H2,1-3H3,(H2,31,32,33,36)/t17-/m0/s1.

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

N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 522.07 g/mol, XLogP of 7.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 6590163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).