1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone

C21H20ClF2N3OS — CID 58274973

About 1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone

1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone (PubChem CID 58274973) has the molecular formula C21H20ClF2N3OS and a molecular weight of 435.93 g/mol. Its IUPAC name is 1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)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)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
• PubChem CID: 58274973
• Molecular Formula: C21H20ClF2N3OS
• Molecular Weight: 435.93 g/mol
• Exact Mass: 435.10
• IUPAC Name: 1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
• SMILES: CC(=O)N1N=C(c2cc(F)ccc2F)S[C@]12c1cc(Cl)ccc1CC[C@@H]2CCN
• InChI: InChI=1S/C21H20ClF2N3OS/c1-12(28)27-21(29-20(26-27)17-11-16(23)6-7-19(17)24)14(8-9-25)4-2-13-3-5-15(22)10-18(13)21/h3,5-7,10-11,14H,2,4,8-9,25H2,1H3/t14-,21-/m1/s1
• InChIKey: MREWUHWHZIKCKT-SPLOXXLWSA-N
• XLogP: 4.64
• TPSA: 58.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.93
LogP ≤ 5	4.64
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)-6'-chloro-5-(2,5-difluorophenyl)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)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone (CID 58274973) is 1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)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)-6'-chloro-5-(2,5-difluorophenyl)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)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)S[C@]12c1cc(Cl)ccc1CC[C@@H]2CCN.

What is the InChIKey of 1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?

The InChIKey is MREWUHWHZIKCKT-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H20ClF2N3OS/c1-12(28)27-21(29-20(26-27)17-11-16(23)6-7-19(17)24)14(8-9-25)4-2-13-3-5-15(22)10-18(13)21/h3,5-7,10-11,14H,2,4,8-9,25H2,1H3/t14-,21-/m1/s1.

What are the key properties of 1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?

1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone has a molecular weight of 435.93 g/mol, XLogP of 4.64, 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)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone is sourced from PubChem (CID 58274973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).