6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one

C26H27N3O3S — CID 42235480

IUPAC6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2CCC[C@@H](c3cccnc3)C2)c1O
InChIInChI=1S/C26H27N3O3S/c1-3-17-10-20-24(31)22(26-28-16(2)15-33-26)14-32-25(20)21(23(17)30)13-29-9-5-7-19(12-29)18-6-4-8-27-11-18/h4,6,8,10-11,14-15,19,30H,3,5,7,9,12-13H2,1-2H3/t19-/m1/s1
InChIKeyMPNBYOPYBMAXEQ-LJQANCHMSA-N
MW461.59 g/mol
LogP5.27
Rot. Bonds5

About 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one

6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 42235480) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID42235480
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2CCC[C@@H](c3cccnc3)C2)c1O
InChIInChI=1S/C26H27N3O3S/c1-3-17-10-20-24(31)22(26-28-16(2)15-33-26)14-32-25(20)21(23(17)30)13-29-9-5-7-19(12-29)18-6-4-8-27-11-18/h4,6,8,10-11,14-15,19,30H,3,5,7,9,12-13H2,1-2H3/t19-/m1/s1
InChIKeyMPNBYOPYBMAXEQ-LJQANCHMSA-N
XLogP5.27
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
CID 3757734
6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
CID 7372684
6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one
CID 6355588
2-(furan-2-yl)-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 138001376
7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
CID 29148177
3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride
CID 52994272
3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028920
3-(1-methylpiperidin-3-yl)pyridine
CID 118883076
[(3R)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone
CID 129461309
diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium
CID 6164699
7-hydroxy-3-(4-methoxyphenyl)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346016
2-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine
CID 110091435

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one (CID 42235480) is 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one is CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2CCC[C@@H](c3cccnc3)C2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is MPNBYOPYBMAXEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-17-10-20-24(31)22(26-28-16(2)15-33-26)14-32-25(20)21(23(17)30)13-29-9-5-7-19(12-29)18-6-4-8-27-11-18/h4,6,8,10-11,14-15,19,30H,3,5,7,9,12-13H2,1-2H3/t19-/m1/s1.
What are the key properties of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one?
6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one has a molecular weight of 461.59 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 42235480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).