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

C19H18N6O2S — CID 67349324

IUPAC(6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCSc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3ncon3)c1)C2=O
InChIInChI=1S/C19H18N6O2S/c1-28-19-20-9-15-17(22-19)24-7-3-6-14(24)10-25(18(15)26)13-5-2-4-12(8-13)16-21-11-27-23-16/h2,4-5,8-9,11,14H,3,6-7,10H2,1H3/t14-/m0/s1
InChIKeyVMNXEASIDZYDCO-AWEZNQCLSA-N
MW394.46 g/mol
LogP2.88
Rot. Bonds3

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

(6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 67349324) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is (6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID67349324
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name(6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCSc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3ncon3)c1)C2=O
InChIInChI=1S/C19H18N6O2S/c1-28-19-20-9-15-17(22-19)24-7-3-6-14(24)10-25(18(15)26)13-5-2-4-12(8-13)16-21-11-27-23-16/h2,4-5,8-9,11,14H,3,6-7,10H2,1H3/t14-/m0/s1
InChIKeyVMNXEASIDZYDCO-AWEZNQCLSA-N
XLogP2.88
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 67349324) is (6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for (6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CSc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3ncon3)c1)C2=O.
What is the InChIKey of (6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is VMNXEASIDZYDCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-28-19-20-9-15-17(22-19)24-7-3-6-14(24)10-25(18(15)26)13-5-2-4-12(8-13)16-21-11-27-23-16/h2,4-5,8-9,11,14H,3,6-7,10H2,1H3/t14-/m0/s1.
What are the key properties of (6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 394.46 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-methylsulfanyl-8-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 67349324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).