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

C22H26N2O3S — CID 7372684

IUPAC6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2CCCC[C@H]2C)c1O
InChIInChI=1S/C22H26N2O3S/c1-4-15-9-16-20(26)18(22-23-13(2)12-28-22)11-27-21(16)17(19(15)25)10-24-8-6-5-7-14(24)3/h9,11-12,14,25H,4-8,10H2,1-3H3/t14-/m1/s1
InChIKeyFOSBHTHVGCKDJJ-CQSZACIVSA-N
MW398.53 g/mol
LogP4.87
Rot. Bonds4

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

6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one (PubChem CID 7372684) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
PubChem CID7372684
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2CCCC[C@H]2C)c1O
InChIInChI=1S/C22H26N2O3S/c1-4-15-9-16-20(26)18(22-23-13(2)12-28-22)11-27-21(16)17(19(15)25)10-24-8-6-5-7-14(24)3/h9,11-12,14,25H,4-8,10H2,1-3H3/t14-/m1/s1
InChIKeyFOSBHTHVGCKDJJ-CQSZACIVSA-N
XLogP4.87
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

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-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
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
6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one
CID 42235472
6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 90468671
6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
CID 42235484
diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium
CID 6164699
2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one
CID 6008145
4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole
CID 43138294
4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 124931868
5-[(2-methylpiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397908
8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one
CID 1130511

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one (CID 7372684) is 6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one is CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2CCCC[C@H]2C)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
The InChIKey is FOSBHTHVGCKDJJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-15-9-16-20(26)18(22-23-13(2)12-28-22)11-27-21(16)17(19(15)25)10-24-8-6-5-7-14(24)3/h9,11-12,14,25H,4-8,10H2,1-3H3/t14-/m1/s1.
What are the key properties of 6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one has a molecular weight of 398.53 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-8-[[(2R)-2-methylpiperidin-1-yl]methyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one is sourced from PubChem (CID 7372684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).