4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

C19H26N4O3S — CID 137130023

About 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 137130023) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

• Compound Name: 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
• PubChem CID: 137130023
• Molecular Formula: C19H26N4O3S
• Molecular Weight: 390.51 g/mol
• Exact Mass: 390.17
• IUPAC Name: 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
• SMILES: CC(C)(C)c1cs/c(=N\C2CCNCC2)n1N=Cc1ccc(O)c(O)c1O
• InChI: InChI=1S/C19H26N4O3S/c1-19(2,3)15-11-27-18(22-13-6-8-20-9-7-13)23(15)21-10-12-4-5-14(24)17(26)16(12)25/h4-5,10-11,13,20,24-26H,6-9H2,1-3H3/b21-10?,22-18-
• InChIKey: MOZDVRGPXIUBPX-UJHOLRARSA-N
• XLogP: 2.50
• TPSA: 102.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.51
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?

The IUPAC name of 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (CID 137130023) is 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.

What is the SMILES notation for 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?

The canonical SMILES for 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is CC(C)(C)c1cs/c(=N\C2CCNCC2)n1N=Cc1ccc(O)c(O)c1O.

What is the InChIKey of 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?

The InChIKey is MOZDVRGPXIUBPX-UJHOLRARSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-19(2,3)15-11-27-18(22-13-6-8-20-9-7-13)23(15)21-10-12-4-5-14(24)17(26)16(12)25/h4-5,10-11,13,20,24-26H,6-9H2,1-3H3/b21-10?,22-18-.

What are the key properties of 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?

4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 390.51 g/mol, XLogP of 2.50, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 137130023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).