N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide

C25H31N5O3S3 — CID 137411781

About N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide

N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide (PubChem CID 137411781) has the molecular formula C25H31N5O3S3 and a molecular weight of 545.76 g/mol. Its IUPAC name is N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide
• PubChem CID: 137411781
• Molecular Formula: C25H31N5O3S3
• Molecular Weight: 545.76 g/mol
• Exact Mass: 545.16
• IUPAC Name: N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C25H31N5O3S3/c1-15(2)27-24(34)29-18-9-7-17(8-10-18)21-14-26-23(35-21)20-12-11-19(28-16(3)31)13-22(20)36(32,33)30-25(4,5)6/h7-15,30H,1-6H3,(H,28,31)(H2,27,29,34)
• InChIKey: BIUCVQYJNDIDEN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 112.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide?

The IUPAC name of N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide (CID 137411781) is N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide?

The canonical SMILES for N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide?

The InChIKey is BIUCVQYJNDIDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S3/c1-15(2)27-24(34)29-18-9-7-17(8-10-18)21-14-26-23(35-21)20-12-11-19(28-16(3)31)13-22(20)36(32,33)30-25(4,5)6/h7-15,30H,1-6H3,(H,28,31)(H2,27,29,34).

What are the key properties of N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide?

N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide has a molecular weight of 545.76 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 137411781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).