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

C27H35N5O4S — CID 149151741

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

4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 149151741) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 149151741
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: NC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(N)sc3CCN3CCOCC3)cc2)cc1
• InChI: InChI=1S/C27H35N5O4S/c28-26(31-33)21-6-10-23(11-7-21)36-17-3-1-2-16-35-22-8-4-20(5-9-22)25-24(37-27(29)30-25)12-13-32-14-18-34-19-15-32/h4-11,33H,1-3,12-19H2,(H2,28,31)(H2,29,30)
• InChIKey: BIXKUDCKWCNHFU-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 128.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	3.99
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 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 149151741) is 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

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

The canonical SMILES for 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(N)sc3CCN3CCOCC3)cc2)cc1.

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

The InChIKey is BIXKUDCKWCNHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c28-26(31-33)21-6-10-23(11-7-21)36-17-3-1-2-16-35-22-8-4-20(5-9-22)25-24(37-27(29)30-25)12-13-32-14-18-34-19-15-32/h4-11,33H,1-3,12-19H2,(H2,28,31)(H2,29,30).

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

4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 525.68 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 149151741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).