1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

C90H91F4N9O4S — CID 159493017

About 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 159493017) has the molecular formula C90H91F4N9O4S and a molecular weight of 1470.84 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
• PubChem CID: 159493017
• Molecular Formula: C90H91F4N9O4S
• Molecular Weight: 1470.84 g/mol
• Exact Mass: 1469.69
• IUPAC Name: 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
• SMILES: COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4ncsc4c2)=NC3)C1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(CC(C)(F)c5ccccc5)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(CC(F)(F)c5ccccc5C)C4)cc32)ccn1
• InChI: InChI=1S/C30H31F2N3O.C30H28FN3O2S.C30H32FN3O/c1-20-6-3-4-8-27(20)30(31,32)19-35-13-5-7-22(18-35)15-28(36)23-9-10-25-17-34-29(26(25)16-23)24-11-12-33-21(2)14-24;1-36-28-6-2-5-25(31)24(28)17-34-11-3-4-19(16-34)12-27(35)20-7-8-22-15-32-30(23(22)13-20)21-9-10-26-29(14-21)37-18-33-26;1-21-15-24(12-13-32-21)29-27-17-23(10-11-25(27)18-33-29)28(35)16-22-7-6-14-34(19-22)20-30(2,31)26-8-4-3-5-9-26/h3-4,6,8-12,14,16,22H,5,7,13,15,17-19H2,1-2H3;2,5-10,13-14,18-19H,3-4,11-12,15-17H2,1H3;3-5,8-13,15,17,22H,6-7,14,16,18-20H2,1-2H3/t22-;19-;22-,30?/m000/s1
• InChIKey: LYKWXILTNRHXGK-WMDNQRLLSA-N
• XLogP: 18.32
• TPSA: 145.91 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.84
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

The IUPAC name of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 159493017) is 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

What is the SMILES notation for 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

The canonical SMILES for 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4ncsc4c2)=NC3)C1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(CC(C)(F)c5ccccc5)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(CC(F)(F)c5ccccc5C)C4)cc32)ccn1.

What is the InChIKey of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

The InChIKey is LYKWXILTNRHXGK-WMDNQRLLSA-N. The full InChI is InChI=1S/C30H31F2N3O.C30H28FN3O2S.C30H32FN3O/c1-20-6-3-4-8-27(20)30(31,32)19-35-13-5-7-22(18-35)15-28(36)23-9-10-25-17-34-29(26(25)16-23)24-11-12-33-21(2)14-24;1-36-28-6-2-5-25(31)24(28)17-34-11-3-4-19(16-34)12-27(35)20-7-8-22-15-32-30(23(22)13-20)21-9-10-26-29(14-21)37-18-33-26;1-21-15-24(12-13-32-21)29-27-17-23(10-11-25(27)18-33-29)28(35)16-22-7-6-14-34(19-22)20-30(2,31)26-8-4-3-5-9-26/h3-4,6,8-12,14,16,22H,5,7,13,15,17-19H2,1-2H3;2,5-10,13-14,18-19H,3-4,11-12,15-17H2,1H3;3-5,8-13,15,17,22H,6-7,14,16,18-20H2,1-2H3/t22-;19-;22-,30?/m000/s1.

What are the key properties of 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 1470.84 g/mol, XLogP of 18.32, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 159493017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).