ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

C27H28N6O5S — CID 67289068

About ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67289068) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
• PubChem CID: 67289068
• Molecular Formula: C27H28N6O5S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.18
• IUPAC Name: ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(-c3cccnc3OCCOC)cs2)c(-c2cncc(C(=O)OCC)c2)cn1
• InChI: InChI=1S/C27H28N6O5S/c1-4-29-27(35)33-23-12-20(21(15-31-23)17-11-18(14-28-13-17)26(34)37-5-2)25-32-22(16-39-25)19-7-6-8-30-24(19)38-10-9-36-3/h6-8,11-16H,4-5,9-10H2,1-3H3,(H2,29,31,33,35)
• InChIKey: VVQPGTGZZRSYFU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 137.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 67289068) is ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(-c3cccnc3OCCOC)cs2)c(-c2cncc(C(=O)OCC)c2)cn1.

What is the InChIKey of ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

The InChIKey is VVQPGTGZZRSYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S/c1-4-29-27(35)33-23-12-20(21(15-31-23)17-11-18(14-28-13-17)26(34)37-5-2)25-32-22(16-39-25)19-7-6-8-30-24(19)38-10-9-36-3/h6-8,11-16H,4-5,9-10H2,1-3H3,(H2,29,31,33,35).

What are the key properties of ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 548.63 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67289068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).