ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate

C21H28N4O3S — CID 10573958

IUPACethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate
SMILES[H]/N=C(\OCC)c1ccc(-c2csc(NC3CCN(CC(=O)OCC)CC3)n2)cc1
InChIInChI=1S/C21H28N4O3S/c1-3-27-19(26)13-25-11-9-17(10-12-25)23-21-24-18(14-29-21)15-5-7-16(8-6-15)20(22)28-4-2/h5-8,14,17,22H,3-4,9-13H2,1-2H3,(H,23,24)/b22-20-
InChIKeyOAQVAWZTRZXOMG-XDOYNYLZSA-N
MW416.55 g/mol
LogP3.61
Rot. Bonds8

About ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate

ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate (PubChem CID 10573958) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate
PubChem CID10573958
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Nameethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate
SMILES[H]/N=C(\OCC)c1ccc(-c2csc(NC3CCN(CC(=O)OCC)CC3)n2)cc1
InChIInChI=1S/C21H28N4O3S/c1-3-27-19(26)13-25-11-9-17(10-12-25)23-21-24-18(14-29-21)15-5-7-16(8-6-15)20(22)28-4-2/h5-8,14,17,22H,3-4,9-13H2,1-2H3,(H,23,24)/b22-20-
InChIKeyOAQVAWZTRZXOMG-XDOYNYLZSA-N
XLogP3.61
TPSA87.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate with MolForge

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Related Compounds

2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetamide
CID 71921232
2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride
CID 131719884
ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 47037417
3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
CID 85060902
ethyl 4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 17121909
ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 60528992
ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate
CID 10786513
ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride
CID 19970302
4-(4-fluorophenyl)-N-(1-prop-2-enylpiperidin-4-yl)-1,3-thiazol-2-amine
CID 133372461
ethyl 3-[2-(cyclooctylamino)-1,3-thiazol-4-yl]propanoate
CID 103485947
ethyl 4-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 60529056
1-[5-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-3,3-dimethylbutan-1-one
CID 1450967

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate (CID 10573958) is ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate is [H]/N=C(\OCC)c1ccc(-c2csc(NC3CCN(CC(=O)OCC)CC3)n2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate?
The InChIKey is OAQVAWZTRZXOMG-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-3-27-19(26)13-25-11-9-17(10-12-25)23-21-24-18(14-29-21)15-5-7-16(8-6-15)20(22)28-4-2/h5-8,14,17,22H,3-4,9-13H2,1-2H3,(H,23,24)/b22-20-.
What are the key properties of ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate?
ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate has a molecular weight of 416.55 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 10573958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).