chempirical

Cx-5461

C27H27N7O2SCAS 1138549-36-6513.62 g/mol

Open in Covalent MOL file
NNNHONSONNN
AmideTertiary amine

Properties

Molecular formula
C27H27N7O2S
Molar mass
513.62 g/mol
Exact mass
513.1947 Da
logP
3.23Crippen estimate
Polar surface area
95.7 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
4

Identifiers

CAS number
1138549-36-6
SMILES
CC1=CN=C(C=N1)CNC(=O)C2=C3N(C4=CC=CC=C4S3)C5=C(C2=O)C=CC(=N5)N6CCCN(CC6)C
InChIKey
XGPBJCHFROADCK-UHFFFAOYSA-N
InChI
InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)

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Work with Cx-5461

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Emedastine difumarate87233-62-331 % similar Emedastine87233-61-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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