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

C25H32N6O3S3 — CID 137412032

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

N-[3-[2-(dimethylamino)ethylsulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (PubChem CID 137412032) has the molecular formula C25H32N6O3S3 and a molecular weight of 560.77 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethylsulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-(dimethylamino)ethylsulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
• PubChem CID: 137412032
• Molecular Formula: C25H32N6O3S3
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.17
• IUPAC Name: N-[3-[2-(dimethylamino)ethylsulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)NCCN(C)C)c1
• InChI: InChI=1S/C25H32N6O3S3/c1-16(2)28-25(35)30-19-8-6-18(7-9-19)24-26-15-22(36-24)21-11-10-20(29-17(3)32)14-23(21)37(33,34)27-12-13-31(4)5/h6-11,14-16,27H,12-13H2,1-5H3,(H,29,32)(H2,28,30,35)
• InChIKey: HXCGAIXGOQIBNY-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 115.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-(dimethylamino)ethylsulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (CID 137412032) is N-[3-[2-(dimethylamino)ethylsulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[2-(dimethylamino)ethylsulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)NCCN(C)C)c1.

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

The InChIKey is HXCGAIXGOQIBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S3/c1-16(2)28-25(35)30-19-8-6-18(7-9-19)24-26-15-22(36-24)21-11-10-20(29-17(3)32)14-23(21)37(33,34)27-12-13-31(4)5/h6-11,14-16,27H,12-13H2,1-5H3,(H,29,32)(H2,28,30,35).

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

N-[3-[2-(dimethylamino)ethylsulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide has a molecular weight of 560.77 g/mol, XLogP of 3.97, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(dimethylamino)ethylsulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 137412032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).