ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate

C17H18N4O2S — CID 133406275

IUPACethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1NCc1nc(C)sc1C
InChIInChI=1S/C17H18N4O2S/c1-4-23-17(22)16-15(12-7-5-6-8-13(12)20-21-16)18-9-14-10(2)24-11(3)19-14/h5-8H,4,9H2,1-3H3,(H,18,20)
InChIKeyQSEVECIOIJZHED-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.49
Rot. Bonds5

About ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate

ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate (PubChem CID 133406275) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate
PubChem CID133406275
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Nameethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1NCc1nc(C)sc1C
InChIInChI=1S/C17H18N4O2S/c1-4-23-17(22)16-15(12-7-5-6-8-13(12)20-21-16)18-9-14-10(2)24-11(3)19-14/h5-8H,4,9H2,1-3H3,(H,18,20)
InChIKeyQSEVECIOIJZHED-UHFFFAOYSA-N
XLogP3.49
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate?
The IUPAC name of ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate (CID 133406275) is ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate is CCOC(=O)c1nnc2ccccc2c1NCc1nc(C)sc1C.
What is the InChIKey of ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate?
The InChIKey is QSEVECIOIJZHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-4-23-17(22)16-15(12-7-5-6-8-13(12)20-21-16)18-9-14-10(2)24-11(3)19-14/h5-8H,4,9H2,1-3H3,(H,18,20).
What are the key properties of ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate?
ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]cinnoline-3-carboxylate is sourced from PubChem (CID 133406275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).