1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone

C40H37F4N5O2S3 — CID 123924408

About 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone

1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone (PubChem CID 123924408) has the molecular formula C40H37F4N5O2S3 and a molecular weight of 791.96 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone.

Molecular Properties

• Compound Name: 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone
• PubChem CID: 123924408
• Molecular Formula: C40H37F4N5O2S3
• Molecular Weight: 791.96 g/mol
• Exact Mass: 791.20
• IUPAC Name: 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone
• SMILES: CC(=O)N1N=C(c2cc(F)ccc2F)SC12CCCc1ccsc12.O=C(C1CCCNC1)N1N=C(c2cc(F)ccc2F)SC12CCCc1ccccc12
• InChI: InChI=1S/C23H23F2N3OS.C17H14F2N2OS2/c24-17-9-10-20(25)18(13-17)21-27-28(22(29)16-7-4-12-26-14-16)23(30-21)11-3-6-15-5-1-2-8-19(15)23;1-10(22)21-17(7-2-3-11-6-8-23-15(11)17)24-16(20-21)13-9-12(18)4-5-14(13)19/h1-2,5,8-10,13,16,26H,3-4,6-7,11-12,14H2;4-6,8-9H,2-3,7H2,1H3
• InChIKey: FBLHEPDULAHNOJ-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 77.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.96
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone?

The IUPAC name of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone (CID 123924408) is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone.

What is the SMILES notation for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone?

The canonical SMILES for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone is CC(=O)N1N=C(c2cc(F)ccc2F)SC12CCCc1ccsc12.O=C(C1CCCNC1)N1N=C(c2cc(F)ccc2F)SC12CCCc1ccccc12.

What is the InChIKey of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone?

The InChIKey is FBLHEPDULAHNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3OS.C17H14F2N2OS2/c24-17-9-10-20(25)18(13-17)21-27-28(22(29)16-7-4-12-26-14-16)23(30-21)11-3-6-15-5-1-2-8-19(15)23;1-10(22)21-17(7-2-3-11-6-8-23-15(11)17)24-16(20-21)13-9-12(18)4-5-14(13)19/h1-2,5,8-10,13,16,26H,3-4,6-7,11-12,14H2;4-6,8-9H,2-3,7H2,1H3.

What are the key properties of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone?

1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone has a molecular weight of 791.96 g/mol, XLogP of 8.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone is sourced from PubChem (CID 123924408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).