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

C20H25N3O4S2 — CID 57323790

IUPAC5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCOC1(c2nc(C)no2)CSCc2cccc(C)c2C(=O)OCCCCC(=S)N1
InChIInChI=1S/C20H25N3O4S2/c1-13-7-6-8-15-11-29-12-20(25-3,19-21-14(2)23-27-19)22-16(28)9-4-5-10-26-18(24)17(13)15/h6-8H,4-5,9-12H2,1-3H3,(H,22,28)
InChIKeyURXRYXKJTCOTJB-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.68
Rot. Bonds2

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

5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 57323790) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

Compound Name5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
PubChem CID57323790
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCOC1(c2nc(C)no2)CSCc2cccc(C)c2C(=O)OCCCCC(=S)N1
InChIInChI=1S/C20H25N3O4S2/c1-13-7-6-8-15-11-29-12-20(25-3,19-21-14(2)23-27-19)22-16(28)9-4-5-10-26-18(24)17(13)15/h6-8H,4-5,9-12H2,1-3H3,(H,22,28)
InChIKeyURXRYXKJTCOTJB-UHFFFAOYSA-N
XLogP3.68
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The IUPAC name of 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 57323790) is 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.
What is the SMILES notation for 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The canonical SMILES for 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is COC1(c2nc(C)no2)CSCc2cccc(C)c2C(=O)OCCCCC(=S)N1.
What is the InChIKey of 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The InChIKey is URXRYXKJTCOTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-13-7-6-8-15-11-29-12-20(25-3,19-21-14(2)23-27-19)22-16(28)9-4-5-10-26-18(24)17(13)15/h6-8H,4-5,9-12H2,1-3H3,(H,22,28).
What are the key properties of 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 435.57 g/mol, XLogP of 3.68, 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)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 57323790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).