AB25583

CAT: 0607-C8571-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-C8571-10Size:10 mg

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CAS Number

2565637-94-5

Molecular Formula

C22H17ClN4O3S

Molecular Weight

452.91

Storage Conditions

Store at -20°C

Physical Properties

A solid

Chemical Information

N-[5-[(4-Chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-3-pyridinecarboxamide

CAS Number	2565637-94-5
PubChem CID	155342563
IUPAC Name	N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)pyridine-3-carboxamide
Molecular Formula	C22H17ClN4O3S
Molecular Weight	452.9
XLogP	4.5
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	581

SMILES

COC1=CC=CC=C1C2=C(C=NC=C2)C(=O)NC3=NN=C(S3)OCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H17ClN4O3S/c1-29-19-5-3-2-4-17(19)16-10-11-24-12-18(16)20(28)25-21-26-27-22(31-21)30-13-14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,25,26,28)

InChIKey

NKBJFGOHTSTLNB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2565637-94-5

CID: 155342563

Formula: C22H17ClN4O3S

MW: 452.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	452.9
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	452.0709893
Monoisotopic Mass	452.0709893
Topological Polar Surface Area	114 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	581
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
GTR19239262-01	AB25583