5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione

C20H25N3O5S — CID 57292178

IUPAC5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione
SMILESCOC1(c2nc(C)no2)CSCc2cccc(C)c2C(=O)OCCCCC(=O)N1
InChIInChI=1S/C20H25N3O5S/c1-13-7-6-8-15-11-29-12-20(26-3,19-21-14(2)23-28-19)22-16(24)9-4-5-10-27-18(25)17(13)15/h6-8H,4-5,9-12H2,1-3H3,(H,22,24)
InChIKeyNOKGWWJNZIEFHO-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.88
Rot. Bonds2

About 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione

5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione (PubChem CID 57292178) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione.

Molecular Properties

Compound Name5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione
PubChem CID57292178
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione
SMILESCOC1(c2nc(C)no2)CSCc2cccc(C)c2C(=O)OCCCCC(=O)N1
InChIInChI=1S/C20H25N3O5S/c1-13-7-6-8-15-11-29-12-20(26-3,19-21-14(2)23-28-19)22-16(24)9-4-5-10-27-18(25)17(13)15/h6-8H,4-5,9-12H2,1-3H3,(H,22,24)
InChIKeyNOKGWWJNZIEFHO-UHFFFAOYSA-N
XLogP2.88
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione?
The IUPAC name of 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione (CID 57292178) is 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione.
What is the SMILES notation for 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione?
The canonical SMILES for 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione is COC1(c2nc(C)no2)CSCc2cccc(C)c2C(=O)OCCCCC(=O)N1.
What is the InChIKey of 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione?
The InChIKey is NOKGWWJNZIEFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-13-7-6-8-15-11-29-12-20(26-3,19-21-14(2)23-28-19)22-16(24)9-4-5-10-27-18(25)17(13)15/h6-8H,4-5,9-12H2,1-3H3,(H,22,24).
What are the key properties of 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione?
5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione has a molecular weight of 419.50 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione is sourced from PubChem (CID 57292178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).