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

C26H28N6O2S — CID 168577702

IUPACtert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3nc(-c4ccccc4)cs3)cc2C#N)CC1
InChIInChI=1S/C26H28N6O2S/c1-26(2,3)34-25(33)32-13-11-31(12-14-32)23-10-9-19(15-21(23)16-27)17-28-30-24-29-22(18-35-24)20-7-5-4-6-8-20/h4-10,15,17-18H,11-14H2,1-3H3,(H,29,30)
InChIKeyQVBBWSIXRSFQQB-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.18
Rot. Bonds5

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

tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 168577702) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
PubChem CID168577702
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Nametert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3nc(-c4ccccc4)cs3)cc2C#N)CC1
InChIInChI=1S/C26H28N6O2S/c1-26(2,3)34-25(33)32-13-11-31(12-14-32)23-10-9-19(15-21(23)16-27)17-28-30-24-29-22(18-35-24)20-7-5-4-6-8-20/h4-10,15,17-18H,11-14H2,1-3H3,(H,29,30)
InChIKeyQVBBWSIXRSFQQB-UHFFFAOYSA-N
XLogP5.18
TPSA93.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
CID 169384001
tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 168577814
tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
CID 168571853
3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168577848
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate
CID 168613617
[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 42421360
ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate
CID 168628201
N-[[4-(4-methylpiperazin-1-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577947
tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 168577943
N-tert-butyl-2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168578951
4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 7822015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate (CID 168577702) is tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3nc(-c4ccccc4)cs3)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is QVBBWSIXRSFQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-26(2,3)34-25(33)32-13-11-31(12-14-32)23-10-9-19(15-21(23)16-27)17-28-30-24-29-22(18-35-24)20-7-5-4-6-8-20/h4-10,15,17-18H,11-14H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 488.62 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168577702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).