ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate

C33H37N5O6S2 — CID 6193373

About ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 6193373) has the molecular formula C33H37N5O6S2 and a molecular weight of 663.82 g/mol. Its IUPAC name is ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
• PubChem CID: 6193373
• Molecular Formula: C33H37N5O6S2
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.22
• IUPAC Name: ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(N4CC(C)OC(C)C4)=NC3=O)c2)CC1
• InChI: InChI=1S/C33H37N5O6S2/c1-4-43-32(40)24-13-15-37(16-14-24)46(41,42)28-12-8-9-25(17-28)30-26(21-38(35-30)27-10-6-5-7-11-27)18-29-31(39)34-33(45-29)36-19-22(2)44-23(3)20-36/h5-12,17-18,21-24H,4,13-16,19-20H2,1-3H3/b29-18-
• InChIKey: ODHUZXJVCUOTCV-MIXAMLLLSA-N
• XLogP: 4.58
• TPSA: 123.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 6193373) is ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(N4CC(C)OC(C)C4)=NC3=O)c2)CC1.

What is the InChIKey of ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

The InChIKey is ODHUZXJVCUOTCV-MIXAMLLLSA-N. The full InChI is InChI=1S/C33H37N5O6S2/c1-4-43-32(40)24-13-15-37(16-14-24)46(41,42)28-12-8-9-25(17-28)30-26(21-38(35-30)27-10-6-5-7-11-27)18-29-31(39)34-33(45-29)36-19-22(2)44-23(3)20-36/h5-12,17-18,21-24H,4,13-16,19-20H2,1-3H3/b29-18-.

What are the key properties of ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 663.82 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 6193373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).