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

C28H37N5O4S — CID 75081786

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

N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 75081786) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• PubChem CID: 75081786
• Molecular Formula: C28H37N5O4S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.26
• IUPAC Name: N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• SMILES: CN(CCN1CCOCC1)c1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)cs1
• InChI: InChI=1S/C28H37N5O4S/c1-32(13-14-33-15-19-35-20-16-33)28-30-26(21-38-28)22-5-9-24(10-6-22)36-17-3-2-4-18-37-25-11-7-23(8-12-25)27(29)31-34/h5-12,21,34H,2-4,13-20H2,1H3,(H2,29,31)
• InChIKey: OLYOYAWINYDLKT-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 105.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The IUPAC name of N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (CID 75081786) is N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

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

The canonical SMILES for N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is CN(CCN1CCOCC1)c1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)cs1.

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

The InChIKey is OLYOYAWINYDLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-32(13-14-33-15-19-35-20-16-33)28-30-26(21-38-28)22-5-9-24(10-6-22)36-17-3-2-4-18-37-25-11-7-23(8-12-25)27(29)31-34/h5-12,21,34H,2-4,13-20H2,1H3,(H2,29,31).

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

N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 539.70 g/mol, XLogP of 4.30, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 75081786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).