7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one

C24H22N2O3S — CID 136752880

IUPAC7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESO=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H22N2O3S/c27-21-10-9-17-13-18(23-25-20(15-30-23)16-7-3-1-4-8-16)24(28)29-22(17)19(21)14-26-11-5-2-6-12-26/h1,3-4,7-10,13,15,27H,2,5-6,11-12,14H2
InChIKeyTVAWGGRFTAWMKD-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.28
Rot. Bonds4

About 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one

7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one (PubChem CID 136752880) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
PubChem CID136752880
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESO=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H22N2O3S/c27-21-10-9-17-13-18(23-25-20(15-30-23)16-7-3-1-4-8-16)24(28)29-22(17)19(21)14-26-11-5-2-6-12-26/h1,3-4,7-10,13,15,27H,2,5-6,11-12,14H2
InChIKeyTVAWGGRFTAWMKD-UHFFFAOYSA-N
XLogP5.28
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one
CID 136887119
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
(1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 136887044
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one
CID 7205030
8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 6235858
8-(azepan-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6217143
7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 21159655
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877
7-hydroxy-2-methyl-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361809
7-hydroxy-3-methyl-2-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361797
3,5-diphenyl-2-(piperidin-1-ylmethyl)phenol
CID 140569430
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
CID 6236023

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one (CID 136752880) is 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one is O=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc(-c2ccccc2)cs1.
What is the InChIKey of 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one?
The InChIKey is TVAWGGRFTAWMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c27-21-10-9-17-13-18(23-25-20(15-30-23)16-7-3-1-4-8-16)24(28)29-22(17)19(21)14-26-11-5-2-6-12-26/h1,3-4,7-10,13,15,27H,2,5-6,11-12,14H2.
What are the key properties of 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one?
7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one has a molecular weight of 418.52 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 136752880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).