(E)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

Formula:C22H21N5O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
MolecularFormula	C22H21N5O3S
Smiles	[O-][N+](c1ccc(/C=C/C(N(CC2)CCN2c2nc(Cc3ccccc3)ns2)=O)cc1)=O
InChI	InChI=1S/C22H21N5O3S/c28-21(11-8-17-6-9-19(10-7-17)27(29)30)25-12-14-26(15-13-25)22-23-20(24-31-22)16-18-4-2-1-3-5-18/h1-11H,12-16H2
InChIK	JCBSXFDGHSLOHV-UHFFFAOYSA-N
TotalMolweight	435.507
Molweight	435.507
MonoisotopicMass	435.13651
CLogP	3.6067
CLogS	-3.157
H Acceptors	8
TotalSurfaceArea	330.06
Relative PSA	0.28134
PolarSurfaceArea	123.39
Druglikeness	0.70007
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.67742
Fragments	1
Non HAtoms	31
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	6
Symmetricatoms	6
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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1 - (E)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one | 2 - (E)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

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