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

C30H34N4O3S — CID 118249929

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

N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 118249929) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• PubChem CID: 118249929
• Molecular Formula: C30H34N4O3S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.24
• IUPAC Name: N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• SMILES: Cc1sc(NCCc2ccccc2)nc1-c1ccc(OCCCCCOc2ccc(/C(N)=N/O)cc2)cc1
• InChI: InChI=1S/C30H34N4O3S/c1-22-28(33-30(38-22)32-19-18-23-8-4-2-5-9-23)24-10-14-26(15-11-24)36-20-6-3-7-21-37-27-16-12-25(13-17-27)29(31)34-35/h2,4-5,8-17,35H,3,6-7,18-21H2,1H3,(H2,31,34)(H,32,33)
• InChIKey: RPFSTVWFCLMCIR-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 101.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	6.50
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 N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The IUPAC name of N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (CID 118249929) is N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

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

The canonical SMILES for N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is Cc1sc(NCCc2ccccc2)nc1-c1ccc(OCCCCCOc2ccc(/C(N)=N/O)cc2)cc1.

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

The InChIKey is RPFSTVWFCLMCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-22-28(33-30(38-22)32-19-18-23-8-4-2-5-9-23)24-10-14-26(15-11-24)36-20-6-3-7-21-37-27-16-12-25(13-17-27)29(31)34-35/h2,4-5,8-17,35H,3,6-7,18-21H2,1H3,(H2,31,34)(H,32,33).

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

N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 530.69 g/mol, XLogP of 6.50, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 118249929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).