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

C30H38N6O3S — CID 149151773

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

N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 149151773) has the molecular formula C30H38N6O3S and a molecular weight of 562.74 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• PubChem CID: 149151773
• Molecular Formula: C30H38N6O3S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.27
• IUPAC Name: N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• SMILES: Cc1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(CCNCCCn2ccnc2)s1
• InChI: InChI=1S/C30H38N6O3S/c1-23-34-29(28(40-23)14-16-32-15-5-18-36-19-17-33-22-36)24-6-10-26(11-7-24)38-20-3-2-4-21-39-27-12-8-25(9-13-27)30(31)35-37/h6-13,17,19,22,32,37H,2-5,14-16,18,20-21H2,1H3,(H2,31,35)
• InChIKey: QDJVNNDJBQYGJO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 119.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
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-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The IUPAC name of N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (CID 149151773) is N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

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

The canonical SMILES for N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is Cc1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(CCNCCCn2ccnc2)s1.

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

The InChIKey is QDJVNNDJBQYGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3S/c1-23-34-29(28(40-23)14-16-32-15-5-18-36-19-17-33-22-36)24-6-10-26(11-7-24)38-20-3-2-4-21-39-27-12-8-25(9-13-27)30(31)35-37/h6-13,17,19,22,32,37H,2-5,14-16,18,20-21H2,1H3,(H2,31,35).

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

N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 562.74 g/mol, XLogP of 5.26, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 149151773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).