3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one

C20H19ClFN3O3S — CID 123810344

IUPAC3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
SMILESO=C(Cc1ncc(Cl)s1)C(CC1CCOCC1)n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C20H19ClFN3O3S/c21-18-10-23-19(29-18)9-17(26)16(7-12-3-5-28-6-4-12)25-11-24-15-2-1-13(22)8-14(15)20(25)27/h1-2,8,10-12,16H,3-7,9H2
InChIKeyRAPOIOHZDSDKLR-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.82
Rot. Bonds6

About 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one

3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one (PubChem CID 123810344) has the molecular formula C20H19ClFN3O3S and a molecular weight of 435.91 g/mol. Its IUPAC name is 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
PubChem CID123810344
Molecular FormulaC20H19ClFN3O3S
Molecular Weight435.91 g/mol
Exact Mass435.08
IUPAC Name3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
SMILESO=C(Cc1ncc(Cl)s1)C(CC1CCOCC1)n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C20H19ClFN3O3S/c21-18-10-23-19(29-18)9-17(26)16(7-12-3-5-28-6-4-12)25-11-24-15-2-1-13(22)8-14(15)20(25)27/h1-2,8,10-12,16H,3-7,9H2
InChIKeyRAPOIOHZDSDKLR-UHFFFAOYSA-N
XLogP3.82
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one (CID 123810344) is 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one is O=C(Cc1ncc(Cl)s1)C(CC1CCOCC1)n1cnc2ccc(F)cc2c1=O.
What is the InChIKey of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one?
The InChIKey is RAPOIOHZDSDKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S/c21-18-10-23-19(29-18)9-17(26)16(7-12-3-5-28-6-4-12)25-11-24-15-2-1-13(22)8-14(15)20(25)27/h1-2,8,10-12,16H,3-7,9H2.
What are the key properties of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one?
3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one has a molecular weight of 435.91 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 123810344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).