ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C22H28N4O4S — CID 168623761

IUPACethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccccc2OCC(=O)N2CCC(C)CC2)n1
InChIInChI=1S/C22H28N4O4S/c1-3-29-21(28)12-18-15-31-22(24-18)25-23-13-17-6-4-5-7-19(17)30-14-20(27)26-10-8-16(2)9-11-26/h4-7,13,15-16H,3,8-12,14H2,1-2H3,(H,24,25)
InChIKeyFXSHGDQPYZLUEO-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.33
Rot. Bonds9

About ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623761) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623761
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Nameethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccccc2OCC(=O)N2CCC(C)CC2)n1
InChIInChI=1S/C22H28N4O4S/c1-3-29-21(28)12-18-15-31-22(24-18)25-23-13-17-6-4-5-7-19(17)30-14-20(27)26-10-8-16(2)9-11-26/h4-7,13,15-16H,3,8-12,14H2,1-2H3,(H,24,25)
InChIKeyFXSHGDQPYZLUEO-UHFFFAOYSA-N
XLogP3.33
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.33
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'}

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Related Compounds

ethyl 2-[2-[2-[[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624097
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624221
ethyl 2-[2-[2-[[2-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623878
ethyl 2-[2-[2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624380
ethyl 2-[2-[2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623887
ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623819
tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 168624883
ethyl 2-[2-[2-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623033
2-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 168627059
ethyl 2-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168627585
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623761) is ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccccc2OCC(=O)N2CCC(C)CC2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is FXSHGDQPYZLUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-3-29-21(28)12-18-15-31-22(24-18)25-23-13-17-6-4-5-7-19(17)30-14-20(27)26-10-8-16(2)9-11-26/h4-7,13,15-16H,3,8-12,14H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 444.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).