20M

N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide

Created: 2013-08-13
Last modified:  2013-09-25

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count66
Aromatic Bond Count12
2D diagram of 20M
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Chemical Component Summary

NameN-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide
Systematic Name (OpenEye OEToolkits)1,1-bis(oxidanylidene)-N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine
FormulaC22 H28 N6 O4 S2
Molecular Weight504.626
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(N2CCC(N1CCCC1)CC2)c3ccc(cc3)CNC5=Nc4c(cncc4)S(=O)(=O)N5
SMILESCACTVS3.385O=[S]1(=O)NC(=Nc2ccncc12)NCc3ccc(cc3)[S](=O)(=O)N4CCC(CC4)N5CCCC5
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1CNC2=Nc3ccncc3S(=O)(=O)N2)S(=O)(=O)N4CCC(CC4)N5CCCC5
Canonical SMILESCACTVS3.385 O=[S]1(=O)NC(=Nc2ccncc12)NCc3ccc(cc3)[S](=O)(=O)N4CCC(CC4)N5CCCC5
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1CNC2=Nc3ccncc3S(=O)(=O)N2)S(=O)(=O)N4CCC(CC4)N5CCCC5
InChIInChI1.03 InChI=1S/C22H28N6O4S2/c29-33(30)21-16-23-10-7-20(21)25-22(26-33)24-15-17-3-5-19(6-4-17)34(31,32)28-13-8-18(9-14-28)27-11-1-2-12-27/h3-7,10,16,18H,1-2,8-9,11-15H2,(H2,24,25,26)
InChIKeyInChI1.03 BCPZRYGPLBZKEZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3127515
PubChem 76336446, 136241658
ChEMBL CHEMBL3127515