7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

C22H17F3N4O4S — CID 46386634

IUPAC7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCCCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C22H17F3N4O4S/c1-2-7-29-20(30)14-8-16-17(32-11-31-16)9-15(14)26-21(29)34-10-18-27-19(28-33-18)12-3-5-13(6-4-12)22(23,24)25/h3-6,8-9H,2,7,10-11H2,1H3
InChIKeyXOHOVHQIIMNJBK-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.90
Rot. Bonds6

About 7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 46386634) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is 7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID46386634
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC Name7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCCCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C22H17F3N4O4S/c1-2-7-29-20(30)14-8-16-17(32-11-31-16)9-15(14)26-21(29)34-10-18-27-19(28-33-18)12-3-5-13(6-4-12)22(23,24)25/h3-6,8-9H,2,7,10-11H2,1H3
InChIKeyXOHOVHQIIMNJBK-UHFFFAOYSA-N
XLogP4.90
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 46386634) is 7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is CCCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc3c(cc2c1=O)OCO3.
What is the InChIKey of 7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is XOHOVHQIIMNJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c1-2-7-29-20(30)14-8-16-17(32-11-31-16)9-15(14)26-21(29)34-10-18-27-19(28-33-18)12-3-5-13(6-4-12)22(23,24)25/h3-6,8-9H,2,7,10-11H2,1H3.
What are the key properties of 7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 490.46 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 46386634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).