ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate

C20H26ClN5O5S — CID 87445741

About ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate (PubChem CID 87445741) has the molecular formula C20H26ClN5O5S and a molecular weight of 483.98 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87445741
• Molecular Formula: C20H26ClN5O5S
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.13
• IUPAC Name: ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@@H](OCC)C2)nc1C=O
• InChI: InChI=1S/C20H26ClN5O5S/c1-4-11-16(21)25-17(22-11)18(28)23-12-7-8-26(9-14(12)30-5-2)20-24-13(10-27)15(32-20)19(29)31-6-3/h10,12,14H,4-9H2,1-3H3,(H,22,25)(H,23,28)/t12-,14+/m1/s1
• InChIKey: GHLBBSHTVZVYRD-OCCSQVGLSA-N
• XLogP: 2.48
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
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 ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate (CID 87445741) is ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@@H](OCC)C2)nc1C=O.

What is the InChIKey of ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate?

The InChIKey is GHLBBSHTVZVYRD-OCCSQVGLSA-N. The full InChI is InChI=1S/C20H26ClN5O5S/c1-4-11-16(21)25-17(22-11)18(28)23-12-7-8-26(9-14(12)30-5-2)20-24-13(10-27)15(32-20)19(29)31-6-3/h10,12,14H,4-9H2,1-3H3,(H,22,25)(H,23,28)/t12-,14+/m1/s1.

What are the key properties of ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate has a molecular weight of 483.98 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87445741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).