3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one

C22H21ClF3N3O2S — CID 123246191

IUPAC3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one
SMILESO=C(Cc1ncc(Cl)s1)C(CC1CCCCC1)n1cnc2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C22H21ClF3N3O2S/c23-18-11-27-19(32-18)10-17(30)16(9-13-5-2-1-3-6-13)29-12-28-20-14(21(29)31)7-4-8-15(20)22(24,25)26/h4,7-8,11-13,16H,1-3,5-6,9-10H2
InChIKeyWONCACTWECOYIX-UHFFFAOYSA-N
MW483.94 g/mol
LogP5.85
Rot. Bonds6

About 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one

3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one (PubChem CID 123246191) has the molecular formula C22H21ClF3N3O2S and a molecular weight of 483.94 g/mol. Its IUPAC name is 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one
PubChem CID123246191
Molecular FormulaC22H21ClF3N3O2S
Molecular Weight483.94 g/mol
Exact Mass483.10
IUPAC Name3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one
SMILESO=C(Cc1ncc(Cl)s1)C(CC1CCCCC1)n1cnc2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C22H21ClF3N3O2S/c23-18-11-27-19(32-18)10-17(30)16(9-13-5-2-1-3-6-13)29-12-28-20-14(21(29)31)7-4-8-15(20)22(24,25)26/h4,7-8,11-13,16H,1-3,5-6,9-10H2
InChIKeyWONCACTWECOYIX-UHFFFAOYSA-N
XLogP5.85
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.94
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one (CID 123246191) is 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one is O=C(Cc1ncc(Cl)s1)C(CC1CCCCC1)n1cnc2c(C(F)(F)F)cccc2c1=O.
What is the InChIKey of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one?
The InChIKey is WONCACTWECOYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2S/c23-18-11-27-19(32-18)10-17(30)16(9-13-5-2-1-3-6-13)29-12-28-20-14(21(29)31)7-4-8-15(20)22(24,25)26/h4,7-8,11-13,16H,1-3,5-6,9-10H2.
What are the key properties of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one?
3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one has a molecular weight of 483.94 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 123246191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).