5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole

C24H21F4N3OS — CID 62705816

IUPAC5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCC(F)(F)C2)n1
InChIInChI=1S/C24H21F4N3OS/c1-14-29-23(32-30-14)15-3-4-21-19(9-15)20-13-24(27,28)6-5-22(20)31(21)7-2-8-33-18-11-16(25)10-17(26)12-18/h3-4,9-12H,2,5-8,13H2,1H3
InChIKeyFOHQGLRCVLFBON-UHFFFAOYSA-N
MW475.51 g/mol
LogP6.58
Rot. Bonds6

About 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole

5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 62705816) has the molecular formula C24H21F4N3OS and a molecular weight of 475.51 g/mol. Its IUPAC name is 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID62705816
Molecular FormulaC24H21F4N3OS
Molecular Weight475.51 g/mol
Exact Mass475.13
IUPAC Name5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCC(F)(F)C2)n1
InChIInChI=1S/C24H21F4N3OS/c1-14-29-23(32-30-14)15-3-4-21-19(9-15)20-13-24(27,28)6-5-22(20)31(21)7-2-8-33-18-11-16(25)10-17(26)12-18/h3-4,9-12H,2,5-8,13H2,1H3
InChIKeyFOHQGLRCVLFBON-UHFFFAOYSA-N
XLogP6.58
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole (CID 62705816) is 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCC(F)(F)C2)n1.
What is the InChIKey of 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is FOHQGLRCVLFBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3OS/c1-14-29-23(32-30-14)15-3-4-21-19(9-15)20-13-24(27,28)6-5-22(20)31(21)7-2-8-33-18-11-16(25)10-17(26)12-18/h3-4,9-12H,2,5-8,13H2,1H3.
What are the key properties of 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole?
5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 475.51 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[3-(3,5-difluorophenyl)sulfanylpropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 62705816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).