4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

C25H32N4O5S2 — CID 72987146

About 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 72987146) has the molecular formula C25H32N4O5S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 72987146
• Molecular Formula: C25H32N4O5S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.18
• IUPAC Name: 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: CCc1sc(NS(=O)(=O)CC)nc1-c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1
• InChI: InChI=1S/C25H32N4O5S2/c1-3-22-23(27-25(35-22)29-36(31,32)4-2)18-8-12-20(13-9-18)33-16-6-5-7-17-34-21-14-10-19(11-15-21)24(26)28-30/h8-15,30H,3-7,16-17H2,1-2H3,(H2,26,28)(H,27,29)
• InChIKey: XXTRWKMWXYXKTL-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 136.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 72987146) is 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CCc1sc(NS(=O)(=O)CC)nc1-c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1.

What is the InChIKey of 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The InChIKey is XXTRWKMWXYXKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S2/c1-3-22-23(27-25(35-22)29-36(31,32)4-2)18-8-12-20(13-9-18)33-16-6-5-7-17-34-21-14-10-19(11-15-21)24(26)28-30/h8-15,30H,3-7,16-17H2,1-2H3,(H2,26,28)(H,27,29).

What are the key properties of 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 532.69 g/mol, XLogP of 4.86, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 72987146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).