2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C16H21N3O2S — CID 75467676

IUPAC2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCCOC(C)c1nc(Cn2nc3c(cc2=O)CCCC3)cs1
InChIInChI=1S/C16H21N3O2S/c1-3-21-11(2)16-17-13(10-22-16)9-19-15(20)8-12-6-4-5-7-14(12)18-19/h8,10-11H,3-7,9H2,1-2H3
InChIKeySWJOBYLWBMAHIN-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.72
Rot. Bonds5

About 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 75467676) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID75467676
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCCOC(C)c1nc(Cn2nc3c(cc2=O)CCCC3)cs1
InChIInChI=1S/C16H21N3O2S/c1-3-21-11(2)16-17-13(10-22-16)9-19-15(20)8-12-6-4-5-7-14(12)18-19/h8,10-11H,3-7,9H2,1-2H3
InChIKeySWJOBYLWBMAHIN-UHFFFAOYSA-N
XLogP2.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 75467676) is 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is CCOC(C)c1nc(Cn2nc3c(cc2=O)CCCC3)cs1.
What is the InChIKey of 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is SWJOBYLWBMAHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-21-11(2)16-17-13(10-22-16)9-19-15(20)8-12-6-4-5-7-14(12)18-19/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 319.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 75467676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).