6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

C92H96F4N10O7S — CID 163777443

IUPAC6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCc1ccc(Oc2ccc3nc(-c4ccc(OCC[18F])cc4F)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3c2)cc1.Cc1ccc(Oc2ccc3nc(-c4ccccc4C)n(C[C@H]4CCCN(CC[18F])C4)c(=O)c3c2)cc1.Cc1ccccc1-c1nc2ccc(Oc3ccc4ncsc4c3)cc2c(=O)n1C[C@H]1CCCN(CC[18F])C1
InChIInChI=1S/C32H35F2N3O3.C30H29FN4O2S.C30H32FN3O2/c1-21(2)36-15-4-5-23(19-36)20-37-31(27-12-10-25(18-29(27)34)39-16-14-33)35-30-13-11-26(17-28(30)32(37)38)40-24-8-6-22(3)7-9-24;1-20-5-2-3-7-24(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;1-21-9-11-24(12-10-21)36-25-13-14-28-27(18-25)30(35)34(20-23-7-5-16-33(19-23)17-15-31)29(32-28)26-8-4-3-6-22(26)2/h6-13,17-18,21,23H,4-5,14-16,19-20H2,1-3H3;2-3,5,7-11,15-16,19,21H,4,6,12-14,17-18H2,1H3;3-4,6,8-14,18,23H,5,7,15-17,19-20H2,1-2H3/t23-;21-;23-/m000/s1/i33-1;2*31-1
InChIKeyMLRNUCYSMFTEQT-AIZWMFJCSA-N
MW1558.91 g/mol
LogP19.38
Rot. Bonds23

About 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 163777443) has the molecular formula C92H96F4N10O7S and a molecular weight of 1558.91 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
PubChem CID163777443
Molecular FormulaC92H96F4N10O7S
Molecular Weight1558.91 g/mol
Exact Mass1557.72
IUPAC Name6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCc1ccc(Oc2ccc3nc(-c4ccc(OCC[18F])cc4F)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3c2)cc1.Cc1ccc(Oc2ccc3nc(-c4ccccc4C)n(C[C@H]4CCCN(CC[18F])C4)c(=O)c3c2)cc1.Cc1ccccc1-c1nc2ccc(Oc3ccc4ncsc4c3)cc2c(=O)n1C[C@H]1CCCN(CC[18F])C1
InChIInChI=1S/C32H35F2N3O3.C30H29FN4O2S.C30H32FN3O2/c1-21(2)36-15-4-5-23(19-36)20-37-31(27-12-10-25(18-29(27)34)39-16-14-33)35-30-13-11-26(17-28(30)32(37)38)40-24-8-6-22(3)7-9-24;1-20-5-2-3-7-24(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;1-21-9-11-24(12-10-21)36-25-13-14-28-27(18-25)30(35)34(20-23-7-5-16-33(19-23)17-15-31)29(32-28)26-8-4-3-6-22(26)2/h6-13,17-18,21,23H,4-5,14-16,19-20H2,1-3H3;2-3,5,7-11,15-16,19,21H,4,6,12-14,17-18H2,1H3;3-4,6,8-14,18,23H,5,7,15-17,19-20H2,1-2H3/t23-;21-;23-/m000/s1/i33-1;2*31-1
InChIKeyMLRNUCYSMFTEQT-AIZWMFJCSA-N
XLogP19.38
TPSA164.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.91
LogP ≤ 519.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]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-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (CID 163777443) is 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is Cc1ccc(Oc2ccc3nc(-c4ccc(OCC[18F])cc4F)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3c2)cc1.Cc1ccc(Oc2ccc3nc(-c4ccccc4C)n(C[C@H]4CCCN(CC[18F])C4)c(=O)c3c2)cc1.Cc1ccccc1-c1nc2ccc(Oc3ccc4ncsc4c3)cc2c(=O)n1C[C@H]1CCCN(CC[18F])C1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is MLRNUCYSMFTEQT-AIZWMFJCSA-N. The full InChI is InChI=1S/C32H35F2N3O3.C30H29FN4O2S.C30H32FN3O2/c1-21(2)36-15-4-5-23(19-36)20-37-31(27-12-10-25(18-29(27)34)39-16-14-33)35-30-13-11-26(17-28(30)32(37)38)40-24-8-6-22(3)7-9-24;1-20-5-2-3-7-24(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;1-21-9-11-24(12-10-21)36-25-13-14-28-27(18-25)30(35)34(20-23-7-5-16-33(19-23)17-15-31)29(32-28)26-8-4-3-6-22(26)2/h6-13,17-18,21,23H,4-5,14-16,19-20H2,1-3H3;2-3,5,7-11,15-16,19,21H,4,6,12-14,17-18H2,1H3;3-4,6,8-14,18,23H,5,7,15-17,19-20H2,1-2H3/t23-;21-;23-/m000/s1/i33-1;2*31-1.
What are the key properties of 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 1558.91 g/mol, XLogP of 19.38, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 163777443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).