3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one

C26H28N2O3S — CID 90468597

IUPAC3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCC(C)(C)c1cccc2sc(-c3coc4c(CN5CCCCC5)c(O)ccc4c3=O)nc12
InChIInChI=1S/C26H28N2O3S/c1-26(2,3)19-8-7-9-21-22(19)27-25(32-21)18-15-31-24-16(23(18)30)10-11-20(29)17(24)14-28-12-5-4-6-13-28/h7-11,15,29H,4-6,12-14H2,1-3H3
InChIKeyCBOLRKZYRUOFGC-UHFFFAOYSA-N
MW448.59 g/mol
LogP6.06
Rot. Bonds3

About 3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one

3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one (PubChem CID 90468597) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
PubChem CID90468597
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCC(C)(C)c1cccc2sc(-c3coc4c(CN5CCCCC5)c(O)ccc4c3=O)nc12
InChIInChI=1S/C26H28N2O3S/c1-26(2,3)19-8-7-9-21-22(19)27-25(32-21)18-15-31-24-16(23(18)30)10-11-20(29)17(24)14-28-12-5-4-6-13-28/h7-11,15,29H,4-6,12-14H2,1-3H3
InChIKeyCBOLRKZYRUOFGC-UHFFFAOYSA-N
XLogP6.06
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 56.06
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

7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 6043793
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 23889608
2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride
CID 102565190
7-hydroxy-8-(morpholin-4-ylmethyl)-3-phenylchromen-4-one;hydrochloride
CID 126476287
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
CID 3757734
8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one
CID 5451602
6-ethyl-7-hydroxy-3-(5-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 90468671
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(2-methoxyphenyl)chromen-4-one
CID 5389856
7-hydroxy-3-(4-methoxyphenyl)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346016

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one (CID 90468597) is 3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one is CC(C)(C)c1cccc2sc(-c3coc4c(CN5CCCCC5)c(O)ccc4c3=O)nc12.
What is the InChIKey of 3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one?
The InChIKey is CBOLRKZYRUOFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-26(2,3)19-8-7-9-21-22(19)27-25(32-21)18-15-31-24-16(23(18)30)10-11-20(29)17(24)14-28-12-5-4-6-13-28/h7-11,15,29H,4-6,12-14H2,1-3H3.
What are the key properties of 3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one?
3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one has a molecular weight of 448.59 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 90468597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).