bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one

C91H89F8N11O8S4 — CID 158077250

About bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one

bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one (PubChem CID 158077250) has the molecular formula C91H89F8N11O8S4 and a molecular weight of 1745.03 g/mol. Its IUPAC name is bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one
• PubChem CID: 158077250
• Molecular Formula: C91H89F8N11O8S4
• Molecular Weight: 1745.03 g/mol
• Exact Mass: 1743.57
• IUPAC Name: bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one
• SMILES: NC1CC(C(=O)N2N=C(c3cc(F)ccc3F)SC23CCOc2ccccc23)C1.NC1CC(C(=O)N2N=C(c3cc(F)ccc3F)SC23CCOc2ccccc23)C1.O=C(CCC1CCCCC1)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12.O=C(CCC1CCNCC1)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
• InChI: InChI=1S/C25H26F2N2O2S.C24H25F2N3O2S.2C21H19F2N3O2S/c26-18-11-12-21(27)19(16-18)24-28-29(23(30)13-10-17-6-2-1-3-7-17)25(32-24)14-15-31-22-9-5-4-8-20(22)25;25-17-6-7-20(26)18(15-17)23-28-29(22(30)8-5-16-9-12-27-13-10-16)24(32-23)11-14-31-21-4-2-1-3-19(21)24;2*22-13-5-6-17(23)15(11-13)19-25-26(20(27)12-9-14(24)10-12)21(29-19)7-8-28-18-4-2-1-3-16(18)21/h4-5,8-9,11-12,16-17H,1-3,6-7,10,13-15H2;1-4,6-7,15-16,27H,5,8-14H2;2*1-6,11-12,14H,7-10,24H2
• InChIKey: FMNFPHGQQYIJGJ-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 231.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.03
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one?

The IUPAC name of bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one (CID 158077250) is bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one.

What is the SMILES notation for bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one?

The canonical SMILES for bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one is NC1CC(C(=O)N2N=C(c3cc(F)ccc3F)SC23CCOc2ccccc23)C1.NC1CC(C(=O)N2N=C(c3cc(F)ccc3F)SC23CCOc2ccccc23)C1.O=C(CCC1CCCCC1)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12.O=C(CCC1CCNCC1)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12.

What is the InChIKey of bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one?

The InChIKey is FMNFPHGQQYIJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O2S.C24H25F2N3O2S.2C21H19F2N3O2S/c26-18-11-12-21(27)19(16-18)24-28-29(23(30)13-10-17-6-2-1-3-7-17)25(32-24)14-15-31-22-9-5-4-8-20(22)25;25-17-6-7-20(26)18(15-17)23-28-29(22(30)8-5-16-9-12-27-13-10-16)24(32-23)11-14-31-21-4-2-1-3-19(21)24;2*22-13-5-6-17(23)15(11-13)19-25-26(20(27)12-9-14(24)10-12)21(29-19)7-8-28-18-4-2-1-3-16(18)21/h4-5,8-9,11-12,16-17H,1-3,6-7,10,13-15H2;1-4,6-7,15-16,27H,5,8-14H2;2*1-6,11-12,14H,7-10,24H2.

What are the key properties of bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one?

bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one has a molecular weight of 1745.03 g/mol, XLogP of 17.96, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 158077250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).