N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide

C23H26FN5O5S3 — CID 87231364

About N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide

N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide (PubChem CID 87231364) has the molecular formula C23H26FN5O5S3 and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide.

Molecular Properties

• Compound Name: N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide
• PubChem CID: 87231364
• Molecular Formula: C23H26FN5O5S3
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.11
• IUPAC Name: N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide
• SMILES: CC(C)COc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)c(Sc2ccccn2)s1
• InChI: InChI=1S/C23H26FN5O5S3/c1-14(2)13-34-18-10-15(24)7-8-16(18)27-19(30)11-20(31)29-23-28-17(12-26-37(3,32)33)22(36-23)35-21-6-4-5-9-25-21/h4-10,14,26H,11-13H2,1-3H3,(H,27,30)(H,28,29,31)
• InChIKey: ZKURGTDDWDQFJJ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide?

The IUPAC name of N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide (CID 87231364) is N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide.

What is the SMILES notation for N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide?

The canonical SMILES for N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide is CC(C)COc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)c(Sc2ccccn2)s1.

What is the InChIKey of N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide?

The InChIKey is ZKURGTDDWDQFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O5S3/c1-14(2)13-34-18-10-15(24)7-8-16(18)27-19(30)11-20(31)29-23-28-17(12-26-37(3,32)33)22(36-23)35-21-6-4-5-9-25-21/h4-10,14,26H,11-13H2,1-3H3,(H,27,30)(H,28,29,31).

What are the key properties of N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide?

N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide has a molecular weight of 567.69 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]propanediamide is sourced from PubChem (CID 87231364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).