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

C30H29FN4O2S — CID 135352383

IUPAC6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(Oc3ccc4ncsc4c3)cc2c(=O)n1C[C@H]1CCCN(CCF)C1
InChIInChI=1S/C30H29FN4O2S/c1-20-5-2-3-7-24(20)29-33-26-10-8-22(37-23-9-11-27-28(16-23)38-19-32-27)15-25(26)30(36)35(29)18-21-6-4-13-34(17-21)14-12-31/h2-3,5,7-11,15-16,19,21H,4,6,12-14,17-18H2,1H3/t21-/m0/s1
InChIKeyVJPMKJBBHRXFBA-NRFANRHFSA-N
MW528.65 g/mol
LogP6.46
Rot. Bonds7

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

6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one (PubChem CID 135352383) has the molecular formula C30H29FN4O2S and a molecular weight of 528.65 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
PubChem CID135352383
Molecular FormulaC30H29FN4O2S
Molecular Weight528.65 g/mol
Exact Mass528.20
IUPAC Name6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(Oc3ccc4ncsc4c3)cc2c(=O)n1C[C@H]1CCCN(CCF)C1
InChIInChI=1S/C30H29FN4O2S/c1-20-5-2-3-7-24(20)29-33-26-10-8-22(37-23-9-11-27-28(16-23)38-19-32-27)15-25(26)30(36)35(29)18-21-6-4-13-34(17-21)14-12-31/h2-3,5,7-11,15-16,19,21H,4,6,12-14,17-18H2,1H3/t21-/m0/s1
InChIKeyVJPMKJBBHRXFBA-NRFANRHFSA-N
XLogP6.46
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methylphenyl)quinazolin-4-one?
The IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one (CID 135352383) is 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)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-methylphenyl)quinazolin-4-one?
The canonical SMILES for 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-c1nc2ccc(Oc3ccc4ncsc4c3)cc2c(=O)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-methylphenyl)quinazolin-4-one?
The InChIKey is VJPMKJBBHRXFBA-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29FN4O2S/c1-20-5-2-3-7-24(20)29-33-26-10-8-22(37-23-9-11-27-28(16-23)38-19-32-27)15-25(26)30(36)35(29)18-21-6-4-13-34(17-21)14-12-31/h2-3,5,7-11,15-16,19,21H,4,6,12-14,17-18H2,1H3/t21-/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-methylphenyl)quinazolin-4-one?
6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one has a molecular weight of 528.65 g/mol, XLogP of 6.46, 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-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 135352383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).