5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one

C20H19ClN6O3S — CID 86643709

About 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one

5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one (PubChem CID 86643709) has the molecular formula C20H19ClN6O3S and a molecular weight of 458.93 g/mol. Its IUPAC name is 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
• PubChem CID: 86643709
• Molecular Formula: C20H19ClN6O3S
• Molecular Weight: 458.93 g/mol
• Exact Mass: 458.09
• IUPAC Name: 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
• SMILES: CSc1nc(Cl)c2c(n1)N1CCC[C@H]1CN(c1cccc(-c3nn(C)c(=O)o3)c1)C2=O
• InChI: InChI=1S/C20H19ClN6O3S/c1-25-20(29)30-17(24-25)11-5-3-6-12(9-11)27-10-13-7-4-8-26(13)16-14(18(27)28)15(21)22-19(23-16)31-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3/t13-/m0/s1
• InChIKey: DQZYFCUCKLSADL-ZDUSSCGKSA-N
• XLogP: 2.83
• TPSA: 97.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.93
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one (CID 86643709) is 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one is CSc1nc(Cl)c2c(n1)N1CCC[C@H]1CN(c1cccc(-c3nn(C)c(=O)o3)c1)C2=O.

What is the InChIKey of 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?

The InChIKey is DQZYFCUCKLSADL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClN6O3S/c1-25-20(29)30-17(24-25)11-5-3-6-12(9-11)27-10-13-7-4-8-26(13)16-14(18(27)28)15(21)22-19(23-16)31-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3/t13-/m0/s1.

What are the key properties of 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?

5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one has a molecular weight of 458.93 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 86643709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).