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

C27H35N3O3S — CID 11712743

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

4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 11712743) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 11712743
• Molecular Formula: C27H35N3O3S
• Molecular Weight: 481.66 g/mol
• Exact Mass: 481.24
• IUPAC Name: 4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: CCCCc1sc(CC)nc1-c1ccc(OCCCCCOc2ccc(/C(N)=N/O)cc2)cc1
• InChI: InChI=1S/C27H35N3O3S/c1-3-5-9-24-26(29-25(4-2)34-24)20-10-14-22(15-11-20)32-18-7-6-8-19-33-23-16-12-21(13-17-23)27(28)30-31/h10-17,31H,3-9,18-19H2,1-2H3,(H2,28,30)
• InChIKey: YYJNZJWUSZZXAC-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 89.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.66
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 11712743) is 4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

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

The canonical SMILES for 4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CCCCc1sc(CC)nc1-c1ccc(OCCCCCOc2ccc(/C(N)=N/O)cc2)cc1.

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

The InChIKey is YYJNZJWUSZZXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-3-5-9-24-26(29-25(4-2)34-24)20-10-14-22(15-11-20)32-18-7-6-8-19-33-23-16-12-21(13-17-23)27(28)30-31/h10-17,31H,3-9,18-19H2,1-2H3,(H2,28,30).

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

4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 481.66 g/mol, XLogP of 6.44, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 11712743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).