6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one

C29H26F2N4O2S — CID 135352391

IUPAC6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one
SMILESO=c1c2cc(Oc3ccc4ncsc4c3)ccc2nc(-c2ccccc2F)n1C[C@H]1CCCN(CCF)C1
InChIInChI=1S/C29H26F2N4O2S/c30-11-13-34-12-3-4-19(16-34)17-35-28(22-5-1-2-6-24(22)31)33-25-9-7-20(14-23(25)29(35)36)37-21-8-10-26-27(15-21)38-18-32-26/h1-2,5-10,14-15,18-19H,3-4,11-13,16-17H2/t19-/m0/s1
InChIKeyGPXNTSBEHARKQT-IBGZPJMESA-N
MW532.62 g/mol
LogP6.29
Rot. Bonds7

About 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one

6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one (PubChem CID 135352391) has the molecular formula C29H26F2N4O2S and a molecular weight of 532.62 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one
PubChem CID135352391
Molecular FormulaC29H26F2N4O2S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one
SMILESO=c1c2cc(Oc3ccc4ncsc4c3)ccc2nc(-c2ccccc2F)n1C[C@H]1CCCN(CCF)C1
InChIInChI=1S/C29H26F2N4O2S/c30-11-13-34-12-3-4-19(16-34)17-35-28(22-5-1-2-6-24(22)31)33-25-9-7-20(14-23(25)29(35)36)37-21-8-10-26-27(15-21)38-18-32-26/h1-2,5-10,14-15,18-19H,3-4,11-13,16-17H2/t19-/m0/s1
InChIKeyGPXNTSBEHARKQT-IBGZPJMESA-N
XLogP6.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-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

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one?
The IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one (CID 135352391) is 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one is O=c1c2cc(Oc3ccc4ncsc4c3)ccc2nc(-c2ccccc2F)n1C[C@H]1CCCN(CCF)C1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one?
The InChIKey is GPXNTSBEHARKQT-IBGZPJMESA-N. The full InChI is InChI=1S/C29H26F2N4O2S/c30-11-13-34-12-3-4-19(16-34)17-35-28(22-5-1-2-6-24(22)31)33-25-9-7-20(14-23(25)29(35)36)37-21-8-10-26-27(15-21)38-18-32-26/h1-2,5-10,14-15,18-19H,3-4,11-13,16-17H2/t19-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one?
6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one has a molecular weight of 532.62 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 135352391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).