tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C28H36N4O5S — CID 58181310

About tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 58181310) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 58181310
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NNC(=O)Cc1ccc(C#Cc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
• InChI: InChI=1S/C28H36N4O5S/c1-27(2,3)36-25(34)31-30-23(33)17-20-9-7-19(8-10-20)11-12-22-18-38-24(29-22)21-13-15-32(16-14-21)26(35)37-28(4,5)6/h7-10,18,21H,13-17H2,1-6H3,(H,30,33)(H,31,34)
• InChIKey: TUUYZOJMLKRNHH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 58181310) is tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)NNC(=O)Cc1ccc(C#Cc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.

What is the InChIKey of tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The InChIKey is TUUYZOJMLKRNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-27(2,3)36-25(34)31-30-23(33)17-20-9-7-19(8-10-20)11-12-22-18-38-24(29-22)21-13-15-32(16-14-21)26(35)37-28(4,5)6/h7-10,18,21H,13-17H2,1-6H3,(H,30,33)(H,31,34).

What are the key properties of tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 540.69 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58181310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).