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

C28H30N2O4S — CID 42235484

IUPAC6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccc(OC)cc2)N2CCCCC2)c1O
InChIInChI=1S/C28H30N2O4S/c1-4-18-14-21-26(32)22(28-29-17(2)16-35-28)15-34-27(21)23(25(18)31)24(30-12-6-5-7-13-30)19-8-10-20(33-3)11-9-19/h8-11,14-16,24,31H,4-7,12-13H2,1-3H3/t24-/m0/s1
InChIKeyKCVHBNKQBLABRJ-DEOSSOPVSA-N
MW490.63 g/mol
LogP6.08
Rot. Bonds6

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

6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one (PubChem CID 42235484) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
PubChem CID42235484
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccc(OC)cc2)N2CCCCC2)c1O
InChIInChI=1S/C28H30N2O4S/c1-4-18-14-21-26(32)22(28-29-17(2)16-35-28)15-34-27(21)23(25(18)31)24(30-12-6-5-7-13-30)19-8-10-20(33-3)11-9-19/h8-11,14-16,24,31H,4-7,12-13H2,1-3H3/t24-/m0/s1
InChIKeyKCVHBNKQBLABRJ-DEOSSOPVSA-N
XLogP6.08
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one
CID 42235472
7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 134691567
6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 680439
ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate
CID 7344780
3-[(S)-(4-ethoxyphenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 92713438
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid
CID 91927915
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 112809737
2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382052
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 35574687
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 40798872
3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124896842

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one (CID 42235484) is 6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one is CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccc(OC)cc2)N2CCCCC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
The InChIKey is KCVHBNKQBLABRJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-4-18-14-21-26(32)22(28-29-17(2)16-35-28)15-34-27(21)23(25(18)31)24(30-12-6-5-7-13-30)19-8-10-20(33-3)11-9-19/h8-11,14-16,24,31H,4-7,12-13H2,1-3H3/t24-/m0/s1.
What are the key properties of 6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one has a molecular weight of 490.63 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one is sourced from PubChem (CID 42235484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).