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

C25H32N4O3S — CID 75058957

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

4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 75058957) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 75058957
• Molecular Formula: C25H32N4O3S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.22
• IUPAC Name: 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: CCCCc1sc(N)nc1-c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1
• InChI: InChI=1S/C25H32N4O3S/c1-2-3-7-22-23(28-25(27)33-22)18-8-12-20(13-9-18)31-16-5-4-6-17-32-21-14-10-19(11-15-21)24(26)29-30/h8-15,30H,2-7,16-17H2,1H3,(H2,26,29)(H2,27,28)
• InChIKey: LYLBKEFPBIPCBD-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 115.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 75058957) is 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

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

The canonical SMILES for 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CCCCc1sc(N)nc1-c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1.

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

The InChIKey is LYLBKEFPBIPCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-2-3-7-22-23(28-25(27)33-22)18-8-12-20(13-9-18)31-16-5-4-6-17-32-21-14-10-19(11-15-21)24(26)29-30/h8-15,30H,2-7,16-17H2,1H3,(H2,26,29)(H2,27,28).

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

4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 468.62 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 75058957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).