8C3

N-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide

Created:2017-06-07
Last modified:  2018-04-25

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count53
Aromatic Bond Count9
2D diagram of 8C3
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Chemical Component Summary

NameN-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide
FormulaC18 H25 N5 O2 S
Molecular Weight375.488
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCN(CC)CCCNC(=O)CN1N=C(C)n2c3ccsc3cc2C1=O
SMILESOpenEye OEToolkits2.0.6CCN(CC)CCCNC(=O)CN1C(=O)c2cc3c(n2C(=N1)C)ccs3
Canonical SMILESCACTVS3.385 CCN(CC)CCCNC(=O)CN1N=C(C)n2c3ccsc3cc2C1=O
Canonical SMILESOpenEye OEToolkits2.0.6 CCN(CC)CCCNC(=O)CN1C(=O)c2cc3c(n2C(=N1)C)ccs3
InChIInChI1.03 InChI=1S/C18H25N5O2S/c1-4-21(5-2)9-6-8-19-17(24)12-22-18(25)15-11-16-14(7-10-26-16)23(15)13(3)20-22/h7,10-11H,4-6,8-9,12H2,1-3H3,(H,19,24)
InChIKeyInChI1.03 DRDIHUMOFDGYRJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 16011141
ChEMBL CHEMBL2141272