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(S, S) -GNE-3500

CAT: 0127-BI12218Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BI12218Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1537859-25-8
Purity
98%
Smiles
O=S1([C@H](C2=CC=CC=C2)CC[C@@H](N1CC3=C(C=C(N4CCN(CC4)C(C)=O)C=C3)F)C)=O

Chemical Information

1-[4-[3-Fluoro-4-[[(3S,6S)-tetrahydro-3-methyl-1,1-dioxido-6-phenyl-2H-1,2-thiazin-2-yl]methyl]phenyl]-1-piperazinyl]ethanone
CAS Number1537859-25-8
PubChem CID122379287
IUPAC Name1-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
Molecular FormulaC24H30FN3O3S
Molecular Weight459.6
XLogP3
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity744
SMILES
C[C@H]1CC[C@H](S(=O)(=O)N1CC2=C(C=C(C=C2)N3CCN(CC3)C(=O)C)F)C4=CC=CC=C4
InChI
InChI=1S/C24H30FN3O3S/c1-18-8-11-24(20-6-4-3-5-7-20)32(30,31)28(18)17-21-9-10-22(16-23(21)25)27-14-12-26(13-15-27)19(2)29/h3-7,9-10,16,18,24H,8,11-15,17H2,1-2H3/t18-,24-/m0/s1
InChIKey
WLCIIQPUMOJJOF-UUOWRZLLSA-N
Chemical Structure
2D Structure
2D structure of 1-[4-[3-Fluoro-4-[[(3S,6S)-tetrahydro-3-methyl-1,1-dioxido-6-phenyl-2H-1,2-thiazin-2-yl]methyl]phenyl]-1-piperazinyl]ethanone
CAS: 1537859-25-8
CID: 122379287
Formula: C24H30FN3O3S
MW: 459.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.6
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass459.19919116
Monoisotopic Mass459.19919116
Topological Polar Surface Area69.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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