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

C30H42N6O4S — CID 24760567

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

N'-hydroxy-4-[5-[4-[2-(methylamino)-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 24760567) has the molecular formula C30H42N6O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-[2-(methylamino)-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-4-[5-[4-[2-(methylamino)-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• PubChem CID: 24760567
• Molecular Formula: C30H42N6O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.30
• IUPAC Name: N'-hydroxy-4-[5-[4-[2-(methylamino)-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• SMILES: CNc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(CCNCCN2CCOCC2)s1
• InChI: InChI=1S/C30H42N6O4S/c1-32-30-34-28(27(41-30)13-14-33-15-16-36-17-21-38-22-18-36)23-5-9-25(10-6-23)39-19-3-2-4-20-40-26-11-7-24(8-12-26)29(31)35-37/h5-12,33,37H,2-4,13-22H2,1H3,(H2,31,35)(H,32,34)
• InChIKey: KRWIPUDRAWCSSL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 126.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(methylamino)-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The IUPAC name of N'-hydroxy-4-[5-[4-[2-(methylamino)-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (CID 24760567) is N'-hydroxy-4-[5-[4-[2-(methylamino)-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

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

The canonical SMILES for N'-hydroxy-4-[5-[4-[2-(methylamino)-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is CNc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(CCNCCN2CCOCC2)s1.

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

The InChIKey is KRWIPUDRAWCSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4S/c1-32-30-34-28(27(41-30)13-14-33-15-16-36-17-21-38-22-18-36)23-5-9-25(10-6-23)39-19-3-2-4-20-40-26-11-7-24(8-12-26)29(31)35-37/h5-12,33,37H,2-4,13-22H2,1H3,(H2,31,35)(H,32,34).

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

N'-hydroxy-4-[5-[4-[2-(methylamino)-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 582.77 g/mol, XLogP of 4.04, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-4-[5-[4-[2-(methylamino)-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 24760567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).