ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C22H30N4O2S — CID 168623232

IUPACethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccccc2CN(C)C2CCCCC2)n1
InChIInChI=1S/C22H30N4O2S/c1-3-28-21(27)13-19-16-29-22(24-19)25-23-14-17-9-7-8-10-18(17)15-26(2)20-11-5-4-6-12-20/h7-10,14,16,20H,3-6,11-13,15H2,1-2H3,(H,24,25)
InChIKeySIPXBRQNJYTEAS-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.46
Rot. Bonds9

About ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623232) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623232
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Nameethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccccc2CN(C)C2CCCCC2)n1
InChIInChI=1S/C22H30N4O2S/c1-3-28-21(27)13-19-16-29-22(24-19)25-23-14-17-9-7-8-10-18(17)15-26(2)20-11-5-4-6-12-20/h7-10,14,16,20H,3-6,11-13,15H2,1-2H3,(H,24,25)
InChIKeySIPXBRQNJYTEAS-UHFFFAOYSA-N
XLogP4.46
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[[2-(cyclopentyloxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623123
ethyl 2-[2-[2-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623033
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[[2-(pyrazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623957
ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623819
ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623104
ethyl 2-[2-[2-[(2-oxobenzimidazol-4-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624867
ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623246
ethyl 2-[2-[2-[[2-(4-chlorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623417
ethyl 2-[2-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622790
ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623761
ethyl 2-[2-[2-[[2-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623878

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623232) is ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccccc2CN(C)C2CCCCC2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is SIPXBRQNJYTEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-3-28-21(27)13-19-16-29-22(24-19)25-23-14-17-9-7-8-10-18(17)15-26(2)20-11-5-4-6-12-20/h7-10,14,16,20H,3-6,11-13,15H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 414.58 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).