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

C30H35N5O3S — CID 11534021

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

4-[5-[4-[5-ethyl-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 11534021) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 4-[5-[4-[5-ethyl-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-[5-ethyl-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 11534021
• Molecular Formula: C30H35N5O3S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.25
• IUPAC Name: 4-[5-[4-[5-ethyl-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: CCc1sc(N(C)Cc2cccnc2)nc1-c1ccc(OCCCCCOc2ccc(/C(N)=N/O)cc2)cc1
• InChI: InChI=1S/C30H35N5O3S/c1-3-27-28(33-30(39-27)35(2)21-22-8-7-17-32-20-22)23-9-13-25(14-10-23)37-18-5-4-6-19-38-26-15-11-24(12-16-26)29(31)34-36/h7-17,20,36H,3-6,18-19,21H2,1-2H3,(H2,31,34)
• InChIKey: HYGFLSSFSIUGEW-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[5-[4-[5-ethyl-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 11534021) is 4-[5-[4-[5-ethyl-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

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

The canonical SMILES for 4-[5-[4-[5-ethyl-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CCc1sc(N(C)Cc2cccnc2)nc1-c1ccc(OCCCCCOc2ccc(/C(N)=N/O)cc2)cc1.

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

The InChIKey is HYGFLSSFSIUGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-3-27-28(33-30(39-27)35(2)21-22-8-7-17-32-20-22)23-9-13-25(14-10-23)37-18-5-4-6-19-38-26-15-11-24(12-16-26)29(31)34-36/h7-17,20,36H,3-6,18-19,21H2,1-2H3,(H2,31,34).

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

4-[5-[4-[5-ethyl-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 545.71 g/mol, XLogP of 6.13, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[5-ethyl-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 11534021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).