tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate

C26H31N5O2S — CID 168577814

About tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 168577814) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 168577814
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(C=NNc3nc(-c4ccccc4)cs3)cc2)CC1
• InChI: InChI=1S/C26H31N5O2S/c1-26(2,3)33-25(32)31-15-13-30(14-16-31)18-21-11-9-20(10-12-21)17-27-29-24-28-23(19-34-24)22-7-5-4-6-8-22/h4-12,17,19H,13-16,18H2,1-3H3,(H,28,29)
• InChIKey: NWSHDHUPKNZHRT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 70.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate (CID 168577814) is tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C=NNc3nc(-c4ccccc4)cs3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is NWSHDHUPKNZHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-26(2,3)33-25(32)31-15-13-30(14-16-31)18-21-11-9-20(10-12-21)17-27-29-24-28-23(19-34-24)22-7-5-4-6-8-22/h4-12,17,19H,13-16,18H2,1-3H3,(H,28,29).

What are the key properties of tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 477.63 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 168577814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).