Macozinone

CAT: 0127-BUP14186-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP14186-05Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1377239-83-2

Synonyms

PBTZ169

Purity

=98%

Smiles

[O-][N+](=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC2CCCCC2)CC1)C(F)(F)F

Chemical Information

Macozinone

Macozinone is under investigation in clinical trial NCT03036163 (Phase 1 Study of PBTZ169).

CAS Number	1377239-83-2
PubChem CID	57331386
IUPAC Name	2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Molecular Formula	C20H23F3N4O3S
Molecular Weight	456.5
XLogP	4.7
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	31
Formal Charge	0
Complexity	715

SMILES

C1CCC(CC1)CN2CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2

InChIKey

BJDZBXGJNBMCAV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1377239-83-2

CID: 57331386

Formula: C20H23F3N4O3S

MW: 456.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	456.5
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	456.14429627
Monoisotopic Mass	456.14429627
Topological Polar Surface Area	107 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	715
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
Compound Is Canonicalized	Yes