Menu

(1R,9S)-11-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Formula:C22H21N5O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none (1R,9S)-11-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is a drug-like molecule.
MolName(1R,9S)-11-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
MolecularFormulaC22H21N5O2S
SmilesOc1c([C@H](c2ccccc2)N(C[C@H](C2)CN34)C[C@@H]2C4=CC=CC3=O)sc2ncnn12
InChIInChI=1S/C22H21N5O2S/c28-18-8-4-7-17-16-9-14(11-26(17)18)10-25(12-16)19(15-5-2-1-3-6-15)20-21(29)27-22(30-20)23-13-24-27/h1-8,13-14,16,19,29H,9-12H2/t14-,16-,19+/m1/s1
InChIKMEXONNBSHNPWOD-OGWOLHLISA-N
TotalMolweight419.508
Molweight419.508
MonoisotopicMass419.141595
CLogP2.331
CLogS-1.742
H Acceptors7
H Donors1
TotalSurfaceArea299.68
Relative PSA0.2786
PolarSurfaceArea102.21
Druglikeness6.0793
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.43333
Fragments1
Non HAtoms30
NonCHAtoms8
Electronegative Atoms8
StereoCenters3
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms14
Sp3Atoms9
Symmetricatoms2
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens3
BasicNitrogens1
StereoConthis enantiomer

Request More Details | (1R,9S)-11-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments