5-[3-[(6S)-11-(dimethylamino)-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

C22H25N7O3S — CID 67350101

IUPAC5-[3-[(6S)-11-(dimethylamino)-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
SMILESCSc1nc(N(C)C)c2c(n1)N1CCC[C@H]1CN(c1cccc(-c3nn(C)c(=O)o3)c1)C2=O
InChIInChI=1S/C22H25N7O3S/c1-26(2)17-16-18(24-21(23-17)33-4)28-10-6-9-15(28)12-29(20(16)30)14-8-5-7-13(11-14)19-25-27(3)22(31)32-19/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m0/s1
InChIKeyXXDAICPSCVGMCA-HNNXBMFYSA-N
MW467.56 g/mol
LogP2.25
Rot. Bonds4

About 5-[3-[(6S)-11-(dimethylamino)-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-(dimethylamino)-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 67350101) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is 5-[3-[(6S)-11-(dimethylamino)-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 Name5-[3-[(6S)-11-(dimethylamino)-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 CID67350101
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name5-[3-[(6S)-11-(dimethylamino)-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
SMILESCSc1nc(N(C)C)c2c(n1)N1CCC[C@H]1CN(c1cccc(-c3nn(C)c(=O)o3)c1)C2=O
InChIInChI=1S/C22H25N7O3S/c1-26(2)17-16-18(24-21(23-17)33-4)28-10-6-9-15(28)12-29(20(16)30)14-8-5-7-13(11-14)19-25-27(3)22(31)32-19/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m0/s1
InChIKeyXXDAICPSCVGMCA-HNNXBMFYSA-N
XLogP2.25
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[(6S)-11-(dimethylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(6S)-11-(dimethylamino)-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-(dimethylamino)-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 67350101) is 5-[3-[(6S)-11-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(N(C)C)c2c(n1)N1CCC[C@H]1CN(c1cccc(-c3nn(C)c(=O)o3)c1)C2=O.
What is the InChIKey of 5-[3-[(6S)-11-(dimethylamino)-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 XXDAICPSCVGMCA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-26(2)17-16-18(24-21(23-17)33-4)28-10-6-9-15(28)12-29(20(16)30)14-8-5-7-13(11-14)19-25-27(3)22(31)32-19/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m0/s1.
What are the key properties of 5-[3-[(6S)-11-(dimethylamino)-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-(dimethylamino)-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 467.56 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(6S)-11-(dimethylamino)-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 67350101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).