6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one

C27H23FN4O2S — CID 135352395

IUPAC6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2cc(Oc3ccc4ncsc4c3)ccc2nc(-c2ccccc2F)n1CC1CCCNC1
InChIInChI=1S/C27H23FN4O2S/c28-22-6-2-1-5-20(22)26-31-23-9-7-18(34-19-8-10-24-25(13-19)35-16-30-24)12-21(23)27(33)32(26)15-17-4-3-11-29-14-17/h1-2,5-10,12-13,16-17,29H,3-4,11,14-15H2
InChIKeyWAJBVJIFEFGLEG-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.60
Rot. Bonds5

About 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one

6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one (PubChem CID 135352395) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
PubChem CID135352395
Molecular FormulaC27H23FN4O2S
Molecular Weight486.57 g/mol
Exact Mass486.15
IUPAC Name6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2cc(Oc3ccc4ncsc4c3)ccc2nc(-c2ccccc2F)n1CC1CCCNC1
InChIInChI=1S/C27H23FN4O2S/c28-22-6-2-1-5-20(22)26-31-23-9-7-18(34-19-8-10-24-25(13-19)35-16-30-24)12-21(23)27(33)32(26)15-17-4-3-11-29-14-17/h1-2,5-10,12-13,16-17,29H,3-4,11,14-15H2
InChIKeyWAJBVJIFEFGLEG-UHFFFAOYSA-N
XLogP5.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one (CID 135352395) is 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one is O=c1c2cc(Oc3ccc4ncsc4c3)ccc2nc(-c2ccccc2F)n1CC1CCCNC1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The InChIKey is WAJBVJIFEFGLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2S/c28-22-6-2-1-5-20(22)26-31-23-9-7-18(34-19-8-10-24-25(13-19)35-16-30-24)12-21(23)27(33)32(26)15-17-4-3-11-29-14-17/h1-2,5-10,12-13,16-17,29H,3-4,11,14-15H2.
What are the key properties of 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one has a molecular weight of 486.57 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 135352395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).