3-(4-bromophenyl)-5-(morpholin-4-yl)-7-(phenylamino)-1,4-thiazepine-6-carbonitrile

3-(4-bromophenyl)-5-(morpholin-4-yl)-7-(phenylamino)-1,4-thiazepine-6-carbonitrile

CAS: 338401-14-2

Formula: C22H19BrN4OS

SMILES: BrC1=CC=C(C=C1)C1=CSC(NC2=CC=CC=C2)=C(C#N)C(=N1)N1CCOCC1

IUPAC: 3-(4-bromophenyl)-5-(morpholin-4-yl)-7-(phenylamino)-1,4-thiazepine-6-carbonitrile

InChI: InChI=1S/C22H19BrN4OS/c23-17-8-6-16(7-9-17)20-15-29-22(25-18-4-2-1-3-5-18)19(14-24)21(26-20)27-10-12-28-13-11-27/h1-9,15,25H,10-13H2

Composition: C (56.54%), H (4.10%), Br (17.10%), N (11.99%), O (3.42%), S (6.86%)

Molar Mass: 467.39

Atom Count: 48

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	466.046295
Formal Charge	0
FSP3	0.18
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	GDJWPEGMOXECJV-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	133.37
Topological Polar Surface Area	60.65
Polarizability	45.71
Ring Count	4
Rotatable Bond Count	3

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90%	<2 Days	338401-14-2		$51.35-$86.31$51.35$63.37$86.31