1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone

C21H22FN3OS — CID 58274724

About 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone

1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone (PubChem CID 58274724) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
• PubChem CID: 58274724
• Molecular Formula: C21H22FN3OS
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.15
• IUPAC Name: 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
• SMILES: CC(=O)N1N=C(c2ccccc2F)S[C@]12c1ccccc1CC[C@@H]2CCN
• InChI: InChI=1S/C21H22FN3OS/c1-14(26)25-21(27-20(24-25)17-7-3-5-9-19(17)22)16(12-13-23)11-10-15-6-2-4-8-18(15)21/h2-9,16H,10-13,23H2,1H3/t16-,21-/m1/s1
• InChIKey: QJQNNWGAERVYGY-IIBYNOLFSA-N
• XLogP: 3.85
• TPSA: 58.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?

The IUPAC name of 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone (CID 58274724) is 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone.

What is the SMILES notation for 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?

The canonical SMILES for 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone is CC(=O)N1N=C(c2ccccc2F)S[C@]12c1ccccc1CC[C@@H]2CCN.

What is the InChIKey of 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?

The InChIKey is QJQNNWGAERVYGY-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-14(26)25-21(27-20(24-25)17-7-3-5-9-19(17)22)16(12-13-23)11-10-15-6-2-4-8-18(15)21/h2-9,16H,10-13,23H2,1H3/t16-,21-/m1/s1.

What are the key properties of 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?

1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone has a molecular weight of 383.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone is sourced from PubChem (CID 58274724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).