3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione

C22H24FN3O3S — CID 123682951

IUPAC3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione
SMILESCc1cnc(CC(=O)C(CC2CCCCC2)n2c(=O)[nH]c3ccc(F)cc3c2=O)s1
InChIInChI=1S/C22H24FN3O3S/c1-13-12-24-20(30-13)11-19(27)18(9-14-5-3-2-4-6-14)26-21(28)16-10-15(23)7-8-17(16)25-22(26)29/h7-8,10,12,14,18H,2-6,9,11H2,1H3,(H,25,29)
InChIKeyUBUXRRKGISYCDT-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.92
Rot. Bonds6

About 3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione

3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione (PubChem CID 123682951) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione
PubChem CID123682951
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione
SMILESCc1cnc(CC(=O)C(CC2CCCCC2)n2c(=O)[nH]c3ccc(F)cc3c2=O)s1
InChIInChI=1S/C22H24FN3O3S/c1-13-12-24-20(30-13)11-19(27)18(9-14-5-3-2-4-6-14)26-21(28)16-10-15(23)7-8-17(16)25-22(26)29/h7-8,10,12,14,18H,2-6,9,11H2,1H3,(H,25,29)
InChIKeyUBUXRRKGISYCDT-UHFFFAOYSA-N
XLogP3.92
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione (CID 123682951) is 3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione is Cc1cnc(CC(=O)C(CC2CCCCC2)n2c(=O)[nH]c3ccc(F)cc3c2=O)s1.
What is the InChIKey of 3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione?
The InChIKey is UBUXRRKGISYCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-13-12-24-20(30-13)11-19(27)18(9-14-5-3-2-4-6-14)26-21(28)16-10-15(23)7-8-17(16)25-22(26)29/h7-8,10,12,14,18H,2-6,9,11H2,1H3,(H,25,29).
What are the key properties of 3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione?
3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione has a molecular weight of 429.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclohexyl-4-(5-methyl-1,3-thiazol-2-yl)-3-oxobutan-2-yl]-6-fluoro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 123682951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).