4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one

C21H24FN3OS — CID 58506967

IUPAC4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one
SMILES[H]/N=C1\c2cc(F)ccc2CN1C(CC1CCCCC1)C(=O)Cc1nccs1
InChIInChI=1S/C21H24FN3OS/c22-16-7-6-15-13-25(21(23)17(15)11-16)18(10-14-4-2-1-3-5-14)19(26)12-20-24-8-9-27-20/h6-9,11,14,18,23H,1-5,10,12-13H2/b23-21+
InChIKeyYRIOUJJEPUJDAS-XTQSDGFTSA-N
MW385.51 g/mol
LogP4.57
Rot. Bonds6

About 4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one

4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one (PubChem CID 58506967) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one
PubChem CID58506967
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one
SMILES[H]/N=C1\c2cc(F)ccc2CN1C(CC1CCCCC1)C(=O)Cc1nccs1
InChIInChI=1S/C21H24FN3OS/c22-16-7-6-15-13-25(21(23)17(15)11-16)18(10-14-4-2-1-3-5-14)19(26)12-20-24-8-9-27-20/h6-9,11,14,18,23H,1-5,10,12-13H2/b23-21+
InChIKeyYRIOUJJEPUJDAS-XTQSDGFTSA-N
XLogP4.57
TPSA57.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one (CID 58506967) is 4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one is [H]/N=C1\c2cc(F)ccc2CN1C(CC1CCCCC1)C(=O)Cc1nccs1.
What is the InChIKey of 4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one?
The InChIKey is YRIOUJJEPUJDAS-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H24FN3OS/c22-16-7-6-15-13-25(21(23)17(15)11-16)18(10-14-4-2-1-3-5-14)19(26)12-20-24-8-9-27-20/h6-9,11,14,18,23H,1-5,10,12-13H2/b23-21+.
What are the key properties of 4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one?
4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one has a molecular weight of 385.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(5-fluoro-3-imino-1H-isoindol-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 58506967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).