tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate

C25H35N5O5S — CID 168624883

About tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 168624883) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate
• PubChem CID: 168624883
• Molecular Formula: C25H35N5O5S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.24
• IUPAC Name: tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccccc2OCCN2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C25H35N5O5S/c1-5-33-22(31)16-20-18-36-23(27-20)28-26-17-19-8-6-7-9-21(19)34-15-14-29-10-12-30(13-11-29)24(32)35-25(2,3)4/h6-9,17-18H,5,10-16H2,1-4H3,(H,27,28)
• InChIKey: XJARKOOVOSUOOB-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 105.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate (CID 168624883) is tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate is CCOC(=O)Cc1csc(NN=Cc2ccccc2OCCN2CCN(C(=O)OC(C)(C)C)CC2)n1.

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

The InChIKey is XJARKOOVOSUOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-5-33-22(31)16-20-18-36-23(27-20)28-26-17-19-8-6-7-9-21(19)34-15-14-29-10-12-30(13-11-29)24(32)35-25(2,3)4/h6-9,17-18H,5,10-16H2,1-4H3,(H,27,28).

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

tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 168624883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).