ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

C14H21N3O2S — CID 116526587

IUPACethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCC#N)CC(C)C)sc1C
InChIInChI=1S/C14H21N3O2S/c1-5-19-13(18)12-11(4)20-14(16-12)17(8-6-7-15)9-10(2)3/h10H,5-6,8-9H2,1-4H3
InChIKeyWHELAEHJRLENIT-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.00
Rot. Bonds7

About ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116526587) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116526587
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nameethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCC#N)CC(C)C)sc1C
InChIInChI=1S/C14H21N3O2S/c1-5-19-13(18)12-11(4)20-14(16-12)17(8-6-7-15)9-10(2)3/h10H,5-6,8-9H2,1-4H3
InChIKeyWHELAEHJRLENIT-UHFFFAOYSA-N
XLogP3.00
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570410
ethyl 5-methyl-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 116526729
methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate
CID 80570951
methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575232
methyl 5-methyl-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 115424090
ethyl 2-[1-cyclopropylethyl(methyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526532
ethyl 2-[cyclopropylmethyl(propyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526609
ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697911
ethyl 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]-1,3-thiazole-4-carboxylate
CID 116527071
ethyl 5-methyl-2-(N,3,5-trimethylanilino)-1,3-thiazole-4-carboxylate
CID 116526687
ethyl 5-methyl-2-[methyl-(4-methylcyclohexyl)amino]-1,3-thiazole-4-carboxylate
CID 116526736
3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile
CID 65272434

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (CID 116526587) is ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCC#N)CC(C)C)sc1C.
What is the InChIKey of ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is WHELAEHJRLENIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-5-19-13(18)12-11(4)20-14(16-12)17(8-6-7-15)9-10(2)3/h10H,5-6,8-9H2,1-4H3.
What are the key properties of ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).