1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-(4-cyclohexyloxyphenyl)-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide

2.1.2 InChI

InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3

2.1.3 InChI Key

PXJBHEHFVQVDDS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CN2CCS(=O)(=O)N=C2C(=N1)C3=CC=C(C=C3)OC4CCCCC4

2.2 Other Identifiers

2.2.1 UNII

9E3TOE5RIZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tak-653

2. 1358751-06-0

3. Pyrazino(2,1-c)(1,2,4)thiadiazine, 9-(4-(cyclohexyloxy)phenyl)-3,4-dihydro-7-methyl-, 2,2-dioxide

4. Unii-9e3toe5riz

5. Schembl622985

6. Chembl4594403

7. Ex-a6607

8. Hy-115864

9. Cs-0370518

10. 9-[4-(cyclohexyloxy)phenyl]-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide

2.4 Create Date

2012-03-05

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₃N₃O₃S
Molecular Weight	373.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	373.14601278 g/mol
Monoisotopic Mass	373.14601278 g/mol
Topological Polar Surface Area	79.7 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	722
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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