4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C26H31N7O4S — CID 87223862

About 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid

4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 87223862) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 87223862
• Molecular Formula: C26H31N7O4S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.22
• IUPAC Name: 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
• SMILES: CCN1CN(C)CN(c2nc3cc(-c4cnc(N5CCC(CC)(C(=O)O)CC5)nc4)cc(C=O)c3s2)C1=O
• InChI: InChI=1S/C26H31N7O4S/c1-4-26(22(35)36)6-8-32(9-7-26)23-27-12-19(13-28-23)17-10-18(14-34)21-20(11-17)29-24(38-21)33-16-30(3)15-31(5-2)25(33)37/h10-14H,4-9,15-16H2,1-3H3,(H,35,36)
• InChIKey: ANOPJEVVHZCLOO-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 123.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 87223862) is 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCN1CN(C)CN(c2nc3cc(-c4cnc(N5CCC(CC)(C(=O)O)CC5)nc4)cc(C=O)c3s2)C1=O.

What is the InChIKey of 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is ANOPJEVVHZCLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-4-26(22(35)36)6-8-32(9-7-26)23-27-12-19(13-28-23)17-10-18(14-34)21-20(11-17)29-24(38-21)33-16-30(3)15-31(5-2)25(33)37/h10-14H,4-9,15-16H2,1-3H3,(H,35,36).

What are the key properties of 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?

4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 537.65 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-1-[5-[2-(3-ethyl-5-methyl-2-oxo-1,3,5-triazinan-1-yl)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87223862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).