Gue1654

CAT: 0127-BUP03457-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03457-04Size:25 mg

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

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CAS Number

397290-30-1

Synonyms

Gue 1654, Gue-1654

Purity

=98%

Smiles

O=C(NC1=NC=2C=CC=3N=C(SC3C2S1)SC)C(C=4C=CC=CC4)C=5C=CC=CC5

Chemical Information

Gue1654

an oxoeicosanoid receptor 1 antagonist; structure in first source

CAS Number	397290-30-1
PubChem CID	5066134
IUPAC Name	N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide
Molecular Formula	C23H17N3OS3
Molecular Weight	447.6
XLogP	6.5
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	578

SMILES

CSC1=NC2=C(S1)C3=C(C=C2)N=C(S3)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C23H17N3OS3/c1-28-23-25-17-13-12-16-19(20(17)30-23)29-22(24-16)26-21(27)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,24,26,27)

InChIKey

UFOBDFMYJABXGK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 397290-30-1

CID: 5066134

Formula: C23H17N3OS3

MW: 447.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	447.6
XLogP3	6.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	447.05337569
Monoisotopic Mass	447.05337569
Topological Polar Surface Area	137 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	578
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

Catalog	Name
M34274-01	Gue1654
217609	OXE-R-Gbg Coupling Modulator, Gue1654 (7- (Methylthio) -2- ((2,2-diphenylacetyl) amino) benzo[1,2-d:4,3-d’]bisthiazole, N- (7- (Methylsulfanyl) [1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl) -2,2-diphenylacetamide) discontinued