N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide

C21H26N6O5S3 — CID 87231206

About N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide

N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide (PubChem CID 87231206) has the molecular formula C21H26N6O5S3 and a molecular weight of 538.68 g/mol. Its IUPAC name is N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide.

Molecular Properties

• Compound Name: N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
• PubChem CID: 87231206
• Molecular Formula: C21H26N6O5S3
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.11
• IUPAC Name: N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
• SMILES: CC(C)COc1ccccc1NC(=O)CC(=O)Nc1nc(C(N)S(C)(=O)=O)c(Sc2ncc[nH]2)s1
• InChI: InChI=1S/C21H26N6O5S3/c1-12(2)11-32-14-7-5-4-6-13(14)25-15(28)10-16(29)26-21-27-17(18(22)35(3,30)31)19(34-21)33-20-23-8-9-24-20/h4-9,12,18H,10-11,22H2,1-3H3,(H,23,24)(H,25,28)(H,26,27,29)
• InChIKey: UUZAYQHNMBJVPK-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 169.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?

The IUPAC name of N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide (CID 87231206) is N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide.

What is the SMILES notation for N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?

The canonical SMILES for N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide is CC(C)COc1ccccc1NC(=O)CC(=O)Nc1nc(C(N)S(C)(=O)=O)c(Sc2ncc[nH]2)s1.

What is the InChIKey of N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?

The InChIKey is UUZAYQHNMBJVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5S3/c1-12(2)11-32-14-7-5-4-6-13(14)25-15(28)10-16(29)26-21-27-17(18(22)35(3,30)31)19(34-21)33-20-23-8-9-24-20/h4-9,12,18H,10-11,22H2,1-3H3,(H,23,24)(H,25,28)(H,26,27,29).

What are the key properties of N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?

N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide has a molecular weight of 538.68 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide is sourced from PubChem (CID 87231206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).