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N-[(1R)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]furan-2-carboxamide

Formula:C19H19N4O3Cl3S Mutagenic:high Tumorigenic:low Reproductive Effective:high N-[(1R)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]furan-2-carboxamide is a drug-like molecule.
MolNameN-[(1R)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]furan-2-carboxamide
MolecularFormulaC19H19N4O3Cl3S
SmilesO=C(c1ccco1)N[C@@H](C(Cl)(Cl)Cl)NC(N(C[C@H](C1)CN23)C[C@H]1C3=CC=CC2=O)=S
InChIInChI=1S/C19H19Cl3N4O3S/c20-19(21,22)17(23-16(28)14-4-2-6-29-14)24-18(30)25-8-11-7-12(10-25)13-3-1-5-15(27)26(13)9-11/h1-6,11-12,17H,7-10H2,(H,23,28)(H,24,30)/t11-,12+,17-/m1/s1
InChIKLTFFBQGQKWZKLL-BWACUDIHSA-N
TotalMolweight489.81
Molweight489.81
MonoisotopicMass488.024342
CLogP2.6056
CLogS-3.928
H Acceptors7
H Donors2
TotalSurfaceArea334.6
Relative PSA0.29351
PolarSurfaceArea109.91
Druglikeness3.8956
Mutagenichigh
Tumorigeniclow
Reproductive Effectivehigh
Irritanthigh
Nasty Functionsmethanediamine; thio-amide/urea
Shape Index0.5
Fragments1
Non HAtoms30
NonCHAtoms11
Electronegative Atoms11
StereoCenters3
Rotatable Bond4
Rings Closures4
Small Rings4
Aromatic Rings1
Aromatic Atoms5
Sp3Atoms9
Symmetricatoms2
Amides2
StereoConthis enantiomer

Request More Details | N-[(1R)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]furan-2-carboxamide


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