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

C29H39N5O4S — CID 25183295

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

4-[5-[4-[2-[ethyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 25183295) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is 4-[5-[4-[2-[ethyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-[2-[ethyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 25183295
• Molecular Formula: C29H39N5O4S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.27
• IUPAC Name: 4-[5-[4-[2-[ethyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: CCN(C)c1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CN2CCOCC2)s1
• InChI: InChI=1S/C29H39N5O4S/c1-3-33(2)29-31-27(26(39-29)21-34-15-19-36-20-16-34)22-7-11-24(12-8-22)37-17-5-4-6-18-38-25-13-9-23(10-14-25)28(30)32-35/h7-14,35H,3-6,15-21H2,1-2H3,(H2,30,32)
• InChIKey: MUZHTCIQVUFFCF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 105.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
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-[ethyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[5-[4-[2-[ethyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 25183295) is 4-[5-[4-[2-[ethyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

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

The canonical SMILES for 4-[5-[4-[2-[ethyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CCN(C)c1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CN2CCOCC2)s1.

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

The InChIKey is MUZHTCIQVUFFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-3-33(2)29-31-27(26(39-29)21-34-15-19-36-20-16-34)22-7-11-24(12-8-22)37-17-5-4-6-18-38-25-13-9-23(10-14-25)28(30)32-35/h7-14,35H,3-6,15-21H2,1-2H3,(H2,30,32).

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

4-[5-[4-[2-[ethyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 553.73 g/mol, XLogP of 4.82, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[2-[ethyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 25183295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).