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

C20H25N3O4S2 — CID 57161501

IUPAC5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one
SMILESCOC1(c2nc(C)no2)CSCc2cccc(C)c2C(=S)OCCCCC(=O)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(24)9-4-5-10-26-18(28)17(13)15/h6-8H,4-5,9-12H2,1-3H3,(H,22,24)
InChIKeyXANXJJPIZKZQSE-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.41
Rot. Bonds2

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

5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one (PubChem CID 57161501) 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)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one.

Molecular Properties

Compound Name5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one
PubChem CID57161501
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one
SMILESCOC1(c2nc(C)no2)CSCc2cccc(C)c2C(=S)OCCCCC(=O)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(24)9-4-5-10-26-18(28)17(13)15/h6-8H,4-5,9-12H2,1-3H3,(H,22,24)
InChIKeyXANXJJPIZKZQSE-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one?
The IUPAC name of 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one (CID 57161501) is 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one.
What is the SMILES notation for 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one?
The canonical SMILES for 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one is COC1(c2nc(C)no2)CSCc2cccc(C)c2C(=S)OCCCCC(=O)N1.
What is the InChIKey of 5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one?
The InChIKey is XANXJJPIZKZQSE-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(24)9-4-5-10-26-18(28)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)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one?
5-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one has a molecular weight of 435.57 g/mol, XLogP of 3.41, 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)-13-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-7-one is sourced from PubChem (CID 57161501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).