ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate

C24H30N4O4S2 — CID 3827097

About ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate

ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate (PubChem CID 3827097) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate
• PubChem CID: 3827097
• Molecular Formula: C24H30N4O4S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.17
• IUPAC Name: ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate
• SMILES: C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)NC(C)CC(=O)OCC)cs2)CC1
• InChI: InChI=1S/C24H30N4O4S2/c1-4-13-33-23-18(7-6-10-25-23)24(31)28-11-8-17(9-12-28)22-27-19(15-34-22)21(30)26-16(3)14-20(29)32-5-2/h4,6-7,10,15-17H,1,5,8-9,11-14H2,2-3H3,(H,26,30)
• InChIKey: WNFHKDSZVZUNAP-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate?

The IUPAC name of ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate (CID 3827097) is ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate.

What is the SMILES notation for ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate?

The canonical SMILES for ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate is C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)NC(C)CC(=O)OCC)cs2)CC1.

What is the InChIKey of ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate?

The InChIKey is WNFHKDSZVZUNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-4-13-33-23-18(7-6-10-25-23)24(31)28-11-8-17(9-12-28)22-27-19(15-34-22)21(30)26-16(3)14-20(29)32-5-2/h4,6-7,10,15-17H,1,5,8-9,11-14H2,2-3H3,(H,26,30).

What are the key properties of ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate?

ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate has a molecular weight of 502.66 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate is sourced from PubChem (CID 3827097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).