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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

C149H153F4N19O6S — CID 158416048

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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 158416048) has the molecular formula C149H153F4N19O6S and a molecular weight of 2414.05 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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
• PubChem CID: 158416048
• Molecular Formula: C149H153F4N19O6S
• Molecular Weight: 2414.05 g/mol
• Exact Mass: 2412.19
• 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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
• 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.Cc1cccc(CCN2CCCCC(NC(=O)c3ccc4[nH]nc(-c5ccncc5)c4c3)C2)c1.O=C(NC1CCCCN(CCc2cccc3ccccc23)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
• InChI: InChI=1S/C31H31N5O.C30H31F2N3O.C30H28FN3O2S.C30H32FN3O.C28H31N5O/c37-31(25-11-12-29-28(20-25)30(35-34-29)24-13-16-32-17-14-24)33-26-9-3-4-18-36(21-26)19-15-23-8-5-7-22-6-1-2-10-27(22)23;1-20-6-3-4-8-27(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;1-20-5-4-6-21(17-20)12-16-33-15-3-2-7-24(19-33)30-28(34)23-8-9-26-25(18-23)27(32-31-26)22-10-13-29-14-11-22/h1-2,5-8,10-14,16-17,20,26H,3-4,9,15,18-19,21H2,(H,33,37)(H,34,35);3-4,6,8-12,14,16,22H,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;4-6,8-11,13-14,17-18,24H,2-3,7,12,15-16,19H2,1H3,(H,30,34)(H,31,32)/t;22-;19-;22-,30?;/m.000./s1
• InChIKey: GZXFRMBIVIDXOL-RMYQFBOVSA-N
• XLogP: 28.68
• TPSA: 293.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2414.05
LogP ≤ 5	28.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?

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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 158416048) 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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?

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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide 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.Cc1cccc(CCN2CCCCC(NC(=O)c3ccc4[nH]nc(-c5ccncc5)c4c3)C2)c1.O=C(NC1CCCCN(CCc2cccc3ccccc23)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1.

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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?

The InChIKey is GZXFRMBIVIDXOL-RMYQFBOVSA-N. The full InChI is InChI=1S/C31H31N5O.C30H31F2N3O.C30H28FN3O2S.C30H32FN3O.C28H31N5O/c37-31(25-11-12-29-28(20-25)30(35-34-29)24-13-16-32-17-14-24)33-26-9-3-4-18-36(21-26)19-15-23-8-5-7-22-6-1-2-10-27(22)23;1-20-6-3-4-8-27(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;1-20-5-4-6-21(17-20)12-16-33-15-3-2-7-24(19-33)30-28(34)23-8-9-26-25(18-23)27(32-31-26)22-10-13-29-14-11-22/h1-2,5-8,10-14,16-17,20,26H,3-4,9,15,18-19,21H2,(H,33,37)(H,34,35);3-4,6,8-12,14,16,22H,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;4-6,8-11,13-14,17-18,24H,2-3,7,12,15-16,19H2,1H3,(H,30,34)(H,31,32)/t;22-;19-;22-,30?;/m.000./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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?

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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 2414.05 g/mol, XLogP of 28.68, 33 rotatable bonds, 4 hydrogen bond donors, and 22 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;N-[1-[2-(3-methylphenyl)ethyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;N-[1-(2-naphthalen-1-ylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 158416048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).