5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C20H23N3O2S2 — CID 1277344

IUPAC5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C20H23N3O2S2/c1-4-10-23-19(24)17-14-8-6-5-7-9-16(14)27-18(17)21-20(23)26-11-15-12(2)22-25-13(15)3/h4H,1,5-11H2,2-3H3
InChIKeyRBTURZSCIGSYAQ-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.81
Rot. Bonds5

About 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 1277344) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID1277344
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C20H23N3O2S2/c1-4-10-23-19(24)17-14-8-6-5-7-9-16(14)27-18(17)21-20(23)26-11-15-12(2)22-25-13(15)3/h4H,1,5-11H2,2-3H3
InChIKeyRBTURZSCIGSYAQ-UHFFFAOYSA-N
XLogP4.81
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 1277344) is 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is RBTURZSCIGSYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-4-10-23-19(24)17-14-8-6-5-7-9-16(14)27-18(17)21-20(23)26-11-15-12(2)22-25-13(15)3/h4H,1,5-11H2,2-3H3.
What are the key properties of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 401.56 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 1277344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).