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

C29H40N6O5S4 — CID 137411838

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

N-[3-(tert-butylsulfamoyl)-4-[2-[2-(tert-butylsulfamoyl)-4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (PubChem CID 137411838) has the molecular formula C29H40N6O5S4 and a molecular weight of 680.94 g/mol. Its IUPAC name is N-[3-(tert-butylsulfamoyl)-4-[2-[2-(tert-butylsulfamoyl)-4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(tert-butylsulfamoyl)-4-[2-[2-(tert-butylsulfamoyl)-4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
• PubChem CID: 137411838
• Molecular Formula: C29H40N6O5S4
• Molecular Weight: 680.94 g/mol
• Exact Mass: 680.19
• IUPAC Name: N-[3-(tert-butylsulfamoyl)-4-[2-[2-(tert-butylsulfamoyl)-4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3S(=O)(=O)NC(C)(C)C)s2)c(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C29H40N6O5S4/c1-17(2)31-27(41)33-20-11-13-22(25(15-20)44(39,40)35-29(7,8)9)26-30-16-23(42-26)21-12-10-19(32-18(3)36)14-24(21)43(37,38)34-28(4,5)6/h10-17,34-35H,1-9H3,(H,32,36)(H2,31,33,41)
• InChIKey: AHKKVTBMDKHESL-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 158.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.94
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[3-(tert-butylsulfamoyl)-4-[2-[2-(tert-butylsulfamoyl)-4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (CID 137411838) is N-[3-(tert-butylsulfamoyl)-4-[2-[2-(tert-butylsulfamoyl)-4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-(tert-butylsulfamoyl)-4-[2-[2-(tert-butylsulfamoyl)-4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3S(=O)(=O)NC(C)(C)C)s2)c(S(=O)(=O)NC(C)(C)C)c1.

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

The InChIKey is AHKKVTBMDKHESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O5S4/c1-17(2)31-27(41)33-20-11-13-22(25(15-20)44(39,40)35-29(7,8)9)26-30-16-23(42-26)21-12-10-19(32-18(3)36)14-24(21)43(37,38)34-28(4,5)6/h10-17,34-35H,1-9H3,(H,32,36)(H2,31,33,41).

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

N-[3-(tert-butylsulfamoyl)-4-[2-[2-(tert-butylsulfamoyl)-4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide has a molecular weight of 680.94 g/mol, XLogP of 5.28, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(tert-butylsulfamoyl)-4-[2-[2-(tert-butylsulfamoyl)-4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 137411838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).