TO7

(4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone

Created: 2020-03-25
Last modified:  2021-09-01

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count3
Bond Count46
Aromatic Bond Count11
2D diagram of TO7
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Chemical Component Summary

Name(4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone
SynonymsMC180295
Systematic Name (OpenEye OEToolkits)[4-azanyl-2-[[(1~{S},2~{S},4~{R})-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone
FormulaC17 H18 N4 O3 S
Molecular Weight358.415
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c4ccc(c(C(c1sc(nc1N)NC3C2CCC(C2)C3)=O)c4)[N+]([O-])=O
SMILESCACTVS3.385Nc1nc(N[CH]2C[CH]3CC[CH]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)C(=O)c2c(nc(s2)NC3CC4CCC3C4)N)[N+](=O)[O-]
Canonical SMILESCACTVS3.385 Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@H]3C[C@@H]4CC[C@H]3C4)N)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C17H18N4O3S/c18-16-15(14(22)11-3-1-2-4-13(11)21(23)24)25-17(20-16)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8,18H2,(H,19,20)/t9-,10+,12+/m1/s1
InChIKeyInChI1.03 JRNXAQINDCOHGS-SCVCMEIPSA-N

Related Resource References

Resource NameReference
PubChem 137333456