2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

C22H28N2O6S — CID 3237722

IUPAC2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCOc1ccc(-c2nc(CSCC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1OC
InChIInChI=1S/C22H28N2O6S/c1-15-17(23-21(30-15)16-4-5-18(26-2)19(12-16)27-3)13-31-14-20(25)24-8-6-22(7-9-24)28-10-11-29-22/h4-5,12H,6-11,13-14H2,1-3H3
InChIKeyFKRLONZUEAAFDF-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.27
Rot. Bonds7

About 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 3237722) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID3237722
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCOc1ccc(-c2nc(CSCC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1OC
InChIInChI=1S/C22H28N2O6S/c1-15-17(23-21(30-15)16-4-5-18(26-2)19(12-16)27-3)13-31-14-20(25)24-8-6-22(7-9-24)28-10-11-29-22/h4-5,12H,6-11,13-14H2,1-3H3
InChIKeyFKRLONZUEAAFDF-UHFFFAOYSA-N
XLogP3.27
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 3237722) is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is COc1ccc(-c2nc(CSCC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is FKRLONZUEAAFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-15-17(23-21(30-15)16-4-5-18(26-2)19(12-16)27-3)13-31-14-20(25)24-8-6-22(7-9-24)28-10-11-29-22/h4-5,12H,6-11,13-14H2,1-3H3.
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 448.54 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 3237722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).