N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide

C28H36N4O4S — CID 16678120

About N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide

N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 16678120) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• PubChem CID: 16678120
• Molecular Formula: C28H36N4O4S
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.25
• IUPAC Name: N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• SMILES: Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CCN2CCOCC2)s1
• InChI: InChI=1S/C28H36N4O4S/c1-21-30-27(26(37-21)13-14-32-15-19-34-20-16-32)22-5-9-24(10-6-22)35-17-3-2-4-18-36-25-11-7-23(8-12-25)28(29)31-33/h5-12,33H,2-4,13-20H2,1H3,(H2,29,31)
• InChIKey: QIFAUOOJYOYSQM-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 102.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
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 N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The IUPAC name of N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (CID 16678120) is N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

What is the SMILES notation for N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The canonical SMILES for N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CCN2CCOCC2)s1.

What is the InChIKey of N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The InChIKey is QIFAUOOJYOYSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-21-30-27(26(37-21)13-14-32-15-19-34-20-16-32)22-5-9-24(10-6-22)35-17-3-2-4-18-36-25-11-7-23(8-12-25)28(29)31-33/h5-12,33H,2-4,13-20H2,1H3,(H2,29,31).

What are the key properties of N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 524.69 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 16678120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).