5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide

C26H32N4O5S2 — CID 54784030

About 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide (PubChem CID 54784030) has the molecular formula C26H32N4O5S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide.

Molecular Properties

• Compound Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide
• PubChem CID: 54784030
• Molecular Formula: C26H32N4O5S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.18
• IUPAC Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide
• SMILES: Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1
• InChI: InChI=1S/C26H32N4O5S2/c1-17-7-8-18(2)22(15-17)34-14-6-13-26(4,5)24(31)28-25(36)27-20-9-11-21(12-10-20)37(32,33)30-23-16-19(3)35-29-23/h7-12,15-16H,6,13-14H2,1-5H3,(H,29,30)(H2,27,28,31,36)
• InChIKey: XFMVTADTPHGEJS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 122.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide?

The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide (CID 54784030) is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide.

What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide?

The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1.

What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide?

The InChIKey is XFMVTADTPHGEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2/c1-17-7-8-18(2)22(15-17)34-14-6-13-26(4,5)24(31)28-25(36)27-20-9-11-21(12-10-20)37(32,33)30-23-16-19(3)35-29-23/h7-12,15-16H,6,13-14H2,1-5H3,(H,29,30)(H2,27,28,31,36).

What are the key properties of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide?

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide has a molecular weight of 544.70 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pentanamide is sourced from PubChem (CID 54784030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).