5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile

C24H26FN3OSSi — CID 67302125

IUPAC5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCc2c(-c3nnc(-c4ccc(F)c(C#N)c4)s3)cccc21
InChIInChI=1S/C24H26FN3OSSi/c1-24(2,3)31(4,5)29-21-12-10-17-18(21)7-6-8-19(17)23-28-27-22(30-23)15-9-11-20(25)16(13-15)14-26/h6-9,11,13,21H,10,12H2,1-5H3/t21-/m1/s1
InChIKeyBXDVXJDPGZLVSK-OAQYLSRUSA-N
MW451.64 g/mol
LogP6.89
Rot. Bonds4

About 5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile

5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile (PubChem CID 67302125) has the molecular formula C24H26FN3OSSi and a molecular weight of 451.64 g/mol. Its IUPAC name is 5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile
PubChem CID67302125
Molecular FormulaC24H26FN3OSSi
Molecular Weight451.64 g/mol
Exact Mass451.15
IUPAC Name5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCc2c(-c3nnc(-c4ccc(F)c(C#N)c4)s3)cccc21
InChIInChI=1S/C24H26FN3OSSi/c1-24(2,3)31(4,5)29-21-12-10-17-18(21)7-6-8-19(17)23-28-27-22(30-23)15-9-11-20(25)16(13-15)14-26/h6-9,11,13,21H,10,12H2,1-5H3/t21-/m1/s1
InChIKeyBXDVXJDPGZLVSK-OAQYLSRUSA-N
XLogP6.89
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile (CID 67302125) is 5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile is CC(C)(C)[Si](C)(C)O[C@@H]1CCc2c(-c3nnc(-c4ccc(F)c(C#N)c4)s3)cccc21.
What is the InChIKey of 5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is BXDVXJDPGZLVSK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26FN3OSSi/c1-24(2,3)31(4,5)29-21-12-10-17-18(21)7-6-8-19(17)23-28-27-22(30-23)15-9-11-20(25)16(13-15)14-26/h6-9,11,13,21H,10,12H2,1-5H3/t21-/m1/s1.
What are the key properties of 5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile?
5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 451.64 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 67302125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).