3-(6-{[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-1-[2-(morpholin-4-yl)ethyl]urea

3-(6-{[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-1-[2-(morpholin-4-yl)ethyl]urea

CAS: 1116743-46-4

Formula: C25H23FN8O2S2

SMILES: FC1=CC=C(C=C1)C1=NN2C(SC3=CC=C4N=C(NC(=O)NCCN5CCOCC5)SC4=C3)=NN=C2C=C1

IUPAC: 3-(6-{[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-1-[2-(morpholin-4-yl)ethyl]urea

InChI: InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)

Composition: C (54.53%), H (4.21%), F (3.45%), N (20.35%), O (5.81%), S (11.64%)

Molar Mass: 550.63

Atom Count: 61

Heavy Atom Count: 38

Properties

Properties

Common Names	N/A
Aromatic Ring Count	5
Asymmetric Atom Count	0
Exact Mass	550.136942524
Formal Charge	0
FSP3	0.24
Hetero Ring Count	4
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
InChIKey	ODIUNTQOXRXOIV-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	157.2
Topological Polar Surface Area	109.57
Polarizability	56.81
Ring Count	6
Rotatable Bond Count	7

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