(E)-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

Formula:C23H22N5O3FS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
MolecularFormula	C23H22N5O3FS
Smiles	[O-][N+](c1ccc(/C=C/C(N(CCC2)CCN2c2nc(Cc(cc3)ccc3F)ns2)=O)cc1)=O
InChI	InChI=1S/C23H22FN5O3S/c24-19-7-2-18(3-8-19)16-21-25-23(33-26-21)28-13-1-12-27(14-15-28)22(30)11-6-17-4-9-20(10-5-17)29(31)32/h2-11H,1,12-16H2
InChIK	FWKRMRHUCGUSFI-UHFFFAOYSA-N
TotalMolweight	467.524
Molweight	467.524
MonoisotopicMass	467.142738
CLogP	4.0495
CLogS	-3.741
H Acceptors	8
TotalSurfaceArea	350.17
Relative PSA	0.26519
PolarSurfaceArea	123.39
Druglikeness	-2.937
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.66667
Fragments	1
Non HAtoms	33
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	7
Symmetricatoms	4
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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1 - (E)-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one | 2 - (E)-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

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