1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone

C43H40F5N5O2S2 — CID 123825118

About 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone

1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone (PubChem CID 123825118) has the molecular formula C43H40F5N5O2S2 and a molecular weight of 817.95 g/mol. Its IUPAC name is 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone.

Molecular Properties

• Compound Name: 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone
• PubChem CID: 123825118
• Molecular Formula: C43H40F5N5O2S2
• Molecular Weight: 817.95 g/mol
• Exact Mass: 817.25
• IUPAC Name: 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone
• SMILES: CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(F)ccc1CC[C@H]2CCN.CC1CC(C(=O)N2N=C(c3cc(F)ccc3F)SC23CCc2ccccc23)C1
• InChI: InChI=1S/C22H20F2N2OS.C21H20F3N3OS/c1-13-10-15(11-13)21(27)26-22(9-8-14-4-2-3-5-18(14)22)28-20(25-26)17-12-16(23)6-7-19(17)24;1-12(28)27-21(29-20(26-27)17-10-15(22)6-7-19(17)24)14(8-9-25)4-2-13-3-5-16(23)11-18(13)21/h2-7,12-13,15H,8-11H2,1H3;3,5-7,10-11,14H,2,4,8-9,25H2,1H3/t;14-,21-/m.0/s1
• InChIKey: JQVSPVAQNWGKDE-LPTNIUPSSA-N
• XLogP: 9.17
• TPSA: 91.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.95
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone?

The IUPAC name of 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone (CID 123825118) is 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone.

What is the SMILES notation for 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone?

The canonical SMILES for 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone is CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(F)ccc1CC[C@H]2CCN.CC1CC(C(=O)N2N=C(c3cc(F)ccc3F)SC23CCc2ccccc23)C1.

What is the InChIKey of 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone?

The InChIKey is JQVSPVAQNWGKDE-LPTNIUPSSA-N. The full InChI is InChI=1S/C22H20F2N2OS.C21H20F3N3OS/c1-13-10-15(11-13)21(27)26-22(9-8-14-4-2-3-5-18(14)22)28-20(25-26)17-12-16(23)6-7-19(17)24;1-12(28)27-21(29-20(26-27)17-10-15(22)6-7-19(17)24)14(8-9-25)4-2-13-3-5-16(23)11-18(13)21/h2-7,12-13,15H,8-11H2,1H3;3,5-7,10-11,14H,2,4,8-9,25H2,1H3/t;14-,21-/m.0/s1.

What are the key properties of 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone?

1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone has a molecular weight of 817.95 g/mol, XLogP of 9.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone is sourced from PubChem (CID 123825118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).