ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate

C22H22N6O4S — CID 71788071

IUPACethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCc2nc(NC(=O)c3cnccn3)sc2C1
InChIInChI=1S/C22H22N6O4S/c1-2-32-21(31)14-5-3-4-6-15(14)25-19(29)13-28-10-7-16-18(12-28)33-22(26-16)27-20(30)17-11-23-8-9-24-17/h3-6,8-9,11H,2,7,10,12-13H2,1H3,(H,25,29)(H,26,27,30)
InChIKeySBXRLSAUCBLSHS-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.36
Rot. Bonds7

About ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate

ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate (PubChem CID 71788071) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate
PubChem CID71788071
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Nameethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCc2nc(NC(=O)c3cnccn3)sc2C1
InChIInChI=1S/C22H22N6O4S/c1-2-32-21(31)14-5-3-4-6-15(14)25-19(29)13-28-10-7-16-18(12-28)33-22(26-16)27-20(30)17-11-23-8-9-24-17/h3-6,8-9,11H,2,7,10,12-13H2,1H3,(H,25,29)(H,26,27,30)
InChIKeySBXRLSAUCBLSHS-UHFFFAOYSA-N
XLogP2.36
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 60076300
CID 60076300
CID 16029624
CID 16029624
CID 101905111
CID 101905111
CID 16018763
CID 16018763
CID 16018889
CID 16018889
CID 25582978
CID 25582978
CID 651030
CID 651030
CID 644433
CID 644433
CID 45506261
CID 45506261
CID 46391004
CID 46391004
CID 49676460
CID 49676460
CID 51661228
CID 51661228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate (CID 71788071) is ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1CCc2nc(NC(=O)c3cnccn3)sc2C1.
What is the InChIKey of ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate?
The InChIKey is SBXRLSAUCBLSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-2-32-21(31)14-5-3-4-6-15(14)25-19(29)13-28-10-7-16-18(12-28)33-22(26-16)27-20(30)17-11-23-8-9-24-17/h3-6,8-9,11H,2,7,10,12-13H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate has a molecular weight of 466.52 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 71788071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).