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

C30H41N5O4S — CID 91402481

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

4-[1-[4-[5-[2-[ethyl(morpholin-4-yl)amino]ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 91402481) has the molecular formula C30H41N5O4S and a molecular weight of 567.76 g/mol. Its IUPAC name is 4-[1-[4-[5-[2-[ethyl(morpholin-4-yl)amino]ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[1-[4-[5-[2-[ethyl(morpholin-4-yl)amino]ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 91402481
• Molecular Formula: C30H41N5O4S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.29
• IUPAC Name: 4-[1-[4-[5-[2-[ethyl(morpholin-4-yl)amino]ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: CCCCC(Oc1ccc(C(N)=NO)cc1)Oc1ccc(-c2nc(C)sc2CCN(CC)N2CCOCC2)cc1
• InChI: InChI=1S/C30H41N5O4S/c1-4-6-7-28(39-26-14-10-24(11-15-26)30(31)33-36)38-25-12-8-23(9-13-25)29-27(40-22(3)32-29)16-17-34(5-2)35-18-20-37-21-19-35/h8-15,28,36H,4-7,16-21H2,1-3H3,(H2,31,33)
• InChIKey: PZEQDGSKRJWUCM-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 105.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[1-[4-[5-[2-[ethyl(morpholin-4-yl)amino]ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[1-[4-[5-[2-[ethyl(morpholin-4-yl)amino]ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 91402481) is 4-[1-[4-[5-[2-[ethyl(morpholin-4-yl)amino]ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

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

The canonical SMILES for 4-[1-[4-[5-[2-[ethyl(morpholin-4-yl)amino]ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CCCCC(Oc1ccc(C(N)=NO)cc1)Oc1ccc(-c2nc(C)sc2CCN(CC)N2CCOCC2)cc1.

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

The InChIKey is PZEQDGSKRJWUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4S/c1-4-6-7-28(39-26-14-10-24(11-15-26)30(31)33-36)38-25-12-8-23(9-13-25)29-27(40-22(3)32-29)16-17-34(5-2)35-18-20-37-21-19-35/h8-15,28,36H,4-7,16-21H2,1-3H3,(H2,31,33).

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

4-[1-[4-[5-[2-[ethyl(morpholin-4-yl)amino]ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 567.76 g/mol, XLogP of 5.30, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[5-[2-[ethyl(morpholin-4-yl)amino]ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 91402481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).