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

C24H30N4O3S — CID 73063304

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

4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 73063304) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 73063304
• Molecular Formula: C24H30N4O3S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.20
• IUPAC Name: 4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: CCc1sc(NC)nc1-c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1
• InChI: InChI=1S/C24H30N4O3S/c1-3-21-22(27-24(26-2)32-21)17-7-11-19(12-8-17)30-15-5-4-6-16-31-20-13-9-18(10-14-20)23(25)28-29/h7-14,29H,3-6,15-16H2,1-2H3,(H2,25,28)(H,26,27)
• InChIKey: KILOPNKSLFYTGT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 101.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	5.14
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-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 73063304) is 4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

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

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

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

The InChIKey is KILOPNKSLFYTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-3-21-22(27-24(26-2)32-21)17-7-11-19(12-8-17)30-15-5-4-6-16-31-20-13-9-18(10-14-20)23(25)28-29/h7-14,29H,3-6,15-16H2,1-2H3,(H2,25,28)(H,26,27).

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

4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 454.60 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 73063304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).