4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

C26H32N4O3S — CID 25183440

About 4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 25183440) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 25183440
• Molecular Formula: C26H32N4O3S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.22
• IUPAC Name: 4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CNC2CC2)s1
• InChI: InChI=1S/C26H32N4O3S/c1-18-29-25(24(34-18)17-28-21-9-10-21)19-5-11-22(12-6-19)32-15-3-2-4-16-33-23-13-7-20(8-14-23)26(27)30-31/h5-8,11-14,21,28,31H,2-4,9-10,15-17H2,1H3,(H2,27,30)
• InChIKey: NALOHDPOHXADOR-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 101.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	5.09
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 4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 25183440) is 4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

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

The canonical SMILES for 4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CNC2CC2)s1.

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

The InChIKey is NALOHDPOHXADOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-18-29-25(24(34-18)17-28-21-9-10-21)19-5-11-22(12-6-19)32-15-3-2-4-16-33-23-13-7-20(8-14-23)26(27)30-31/h5-8,11-14,21,28,31H,2-4,9-10,15-17H2,1H3,(H2,27,30).

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

4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 480.63 g/mol, XLogP of 5.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 25183440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).