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

C27H28N2O3S — CID 42235472

IUPAC6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccccc2)N2CCCCC2)c1O
InChIInChI=1S/C27H28N2O3S/c1-3-18-14-20-25(31)21(27-28-17(2)16-33-27)15-32-26(20)22(24(18)30)23(19-10-6-4-7-11-19)29-12-8-5-9-13-29/h4,6-7,10-11,14-16,23,30H,3,5,8-9,12-13H2,1-2H3/t23-/m0/s1
InChIKeyVIUCQNIGRUFRKM-QHCPKHFHSA-N
MW460.60 g/mol
LogP6.07
Rot. Bonds5

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

6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one (PubChem CID 42235472) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one
PubChem CID42235472
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccccc2)N2CCCCC2)c1O
InChIInChI=1S/C27H28N2O3S/c1-3-18-14-20-25(31)21(27-28-17(2)16-33-27)15-32-26(20)22(24(18)30)23(19-10-6-4-7-11-19)29-12-8-5-9-13-29/h4,6-7,10-11,14-16,23,30H,3,5,8-9,12-13H2,1-2H3/t23-/m0/s1
InChIKeyVIUCQNIGRUFRKM-QHCPKHFHSA-N
XLogP6.07
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.07
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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Related Compounds

6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
CID 42235484
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
ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
CID 4581764
6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one
CID 98133775
ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate
CID 7344780
2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid
CID 91927915
2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid
CID 91927916
2-[(R)-phenyl(pyrrolidin-1-yl)methyl]naphthalen-1-ol
CID 141365807
diethyl-[[7-hydroxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]azanium
CID 6164699
8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one
CID 1130511
4-methyl-2-[phenyl(piperidin-1-yl)methyl]phenol
CID 3843964

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one (CID 42235472) is 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-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-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one is CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccccc2)N2CCCCC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one?
The InChIKey is VIUCQNIGRUFRKM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-3-18-14-20-25(31)21(27-28-17(2)16-33-27)15-32-26(20)22(24(18)30)23(19-10-6-4-7-11-19)29-12-8-5-9-13-29/h4,6-7,10-11,14-16,23,30H,3,5,8-9,12-13H2,1-2H3/t23-/m0/s1.
What are the key properties of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one?
6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one has a molecular weight of 460.60 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 42235472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).