1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone

C20H18F3N3O2S — CID 70844910

IUPAC1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(F)cc2F)S[C@]12c1cc(F)ccc1OC[C@H]2CCN
InChIInChI=1S/C20H18F3N3O2S/c1-11(27)26-20(29-19(25-26)15-4-2-14(22)9-17(15)23)12(6-7-24)10-28-18-5-3-13(21)8-16(18)20/h2-5,8-9,12H,6-7,10,24H2,1H3/t12-,20-/m1/s1
InChIKeyZDEIENIYTMESEQ-MPBGBICISA-N
MW421.44 g/mol
LogP3.57
Rot. Bonds3

About 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone

1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (PubChem CID 70844910) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
PubChem CID70844910
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(F)cc2F)S[C@]12c1cc(F)ccc1OC[C@H]2CCN
InChIInChI=1S/C20H18F3N3O2S/c1-11(27)26-20(29-19(25-26)15-4-2-14(22)9-17(15)23)12(6-7-24)10-28-18-5-3-13(21)8-16(18)20/h2-5,8-9,12H,6-7,10,24H2,1H3/t12-,20-/m1/s1
InChIKeyZDEIENIYTMESEQ-MPBGBICISA-N
XLogP3.57
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone with MolForge

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Related Compounds

1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 143891273
1-[3'-(2-aminoethyl)-5-(3,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 76751908
1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 58274841
1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',8'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70845052
ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate
CID 91068236
1-[(3'R)-3'-(2-aminoethyl)-5-(3,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 163865166
1-[(2S,3'S)-3'-(aminomethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844953
1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 89129768
[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-morpholin-4-ylmethanone
CID 58274875
1-[(2S,3'R)-3'-(2-aminoethyl)-5-(3,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 58274726
1-[(2R,3'S)-3'-(2-aminoethyl)-5-(3,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 58274866
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
The IUPAC name of 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (CID 70844910) is 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone is CC(=O)N1N=C(c2ccc(F)cc2F)S[C@]12c1cc(F)ccc1OC[C@H]2CCN.
What is the InChIKey of 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
The InChIKey is ZDEIENIYTMESEQ-MPBGBICISA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-11(27)26-20(29-19(25-26)15-4-2-14(22)9-17(15)23)12(6-7-24)10-28-18-5-3-13(21)8-16(18)20/h2-5,8-9,12H,6-7,10,24H2,1H3/t12-,20-/m1/s1.
What are the key properties of 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone has a molecular weight of 421.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone is sourced from PubChem (CID 70844910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).