Soticlestat

CAT: 0127-BUP03637-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03637-02Size:5 mg

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CAS Number

1429505-03-2

Synonyms

OV935, TAK-935

Purity

=98%

Smiles

OC1(Cc2ccccc2)CCN(CC1)C(=O)c1cccnc1-c1ccncc1

Chemical Information

Soticlestat

Soticlestat is a tertiary carboxamide, a member of benzenes, a hydroxypiperidine and a member of bipyridines.

CAS Number	1429505-03-2
PubChem CID	73437845
IUPAC Name	(4-benzyl-4-hydroxypiperidin-1-yl)-(2-pyridin-4-yl-3-pyridinyl)methanone
Molecular Formula	C23H23N3O2
Molecular Weight	373.4
XLogP	2.5
Topological Polar Surface Area	66.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	506

SMILES

C1CN(CCC1(CC2=CC=CC=C2)O)C(=O)C3=C(N=CC=C3)C4=CC=NC=C4

InChI

InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2

InChIKey

XKUZMIUSBMCVPP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1429505-03-2

CID: 73437845

Formula: C23H23N3O2

MW: 373.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	373.4
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	373.17902698
Monoisotopic Mass	373.17902698
Topological Polar Surface Area	66.3 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	506
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