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

C22H31N5O3S — CID 168618967

IUPACtert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCc1csc(NN=Cc2cccc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)c2)n1
InChIInChI=1S/C22H31N5O3S/c1-17-16-31-20(24-17)25-23-15-18-6-5-7-19(14-18)29-13-12-26-8-10-27(11-9-26)21(28)30-22(2,3)4/h5-7,14-16H,8-13H2,1-4H3,(H,24,25)
InChIKeyLMNRVOMJXMOQPK-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.83
Rot. Bonds7

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

tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 168618967) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID168618967
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Nametert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCc1csc(NN=Cc2cccc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)c2)n1
InChIInChI=1S/C22H31N5O3S/c1-17-16-31-20(24-17)25-23-15-18-6-5-7-19(14-18)29-13-12-26-8-10-27(11-9-26)21(28)30-22(2,3)4/h5-7,14-16H,8-13H2,1-4H3,(H,24,25)
InChIKeyLMNRVOMJXMOQPK-UHFFFAOYSA-N
XLogP3.83
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.83
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-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 168624883
N-[[3-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617096
tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 168577814
N-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 7346400
2-N-[[3-(3-morpholin-4-ylpropoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627165
4-methyl-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168616900
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
CID 168577702
N-[[3-[(3-fluorophenoxy)methyl]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617378
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
CID 11304919
N-[(3-fluoro-5-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate (CID 168618967) is tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate is Cc1csc(NN=Cc2cccc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)c2)n1.
What is the InChIKey of tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is LMNRVOMJXMOQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-17-16-31-20(24-17)25-23-15-18-6-5-7-19(14-18)29-13-12-26-8-10-27(11-9-26)21(28)30-22(2,3)4/h5-7,14-16H,8-13H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 445.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 168618967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).