diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C25H31N3O6S — CID 21296856

About diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 21296856) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
• PubChem CID: 21296856
• Molecular Formula: C25H31N3O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.19
• IUPAC Name: diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OCC)C1Nc1nc(C(=O)OCC)cs1
• InChI: InChI=1S/C25H31N3O6S/c1-6-32-21(29)17-14-35-24(26-17)27-20-18(22(30)33-7-2)15(4)28-25(5,16-12-10-9-11-13-16)19(20)23(31)34-8-3/h9-14,19-20,28H,6-8H2,1-5H3,(H,26,27)
• InChIKey: KKOZJVUBMHDBSS-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 21296856) is diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OCC)C1Nc1nc(C(=O)OCC)cs1.

What is the InChIKey of diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

The InChIKey is KKOZJVUBMHDBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-6-32-21(29)17-14-35-24(26-17)27-20-18(22(30)33-7-2)15(4)28-25(5,16-12-10-9-11-13-16)19(20)23(31)34-8-3/h9-14,19-20,28H,6-8H2,1-5H3,(H,26,27).

What are the key properties of diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 501.61 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 21296856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).