ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate

C14H14N4O2S — CID 154834049

IUPACethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(CNc2cccc(C#N)n2)nc1C
InChIInChI=1S/C14H14N4O2S/c1-3-20-14(19)13-9(2)17-12(21-13)8-16-11-6-4-5-10(7-15)18-11/h4-6H,3,8H2,1-2H3,(H,16,18)
InChIKeyRTDLIFBUGJMLNU-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.51
Rot. Bonds5

About ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 154834049) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID154834049
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Nameethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(CNc2cccc(C#N)n2)nc1C
InChIInChI=1S/C14H14N4O2S/c1-3-20-14(19)13-9(2)17-12(21-13)8-16-11-6-4-5-10(7-15)18-11/h4-6H,3,8H2,1-2H3,(H,16,18)
InChIKeyRTDLIFBUGJMLNU-UHFFFAOYSA-N
XLogP2.51
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 154834049) is ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(CNc2cccc(C#N)n2)nc1C.
What is the InChIKey of ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RTDLIFBUGJMLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-3-20-14(19)13-9(2)17-12(21-13)8-16-11-6-4-5-10(7-15)18-11/h4-6H,3,8H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(6-cyano-2-pyridinyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 154834049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).