RY785

CAT: 0127-BUP04474-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP04474-03Size:25 mg

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

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CAS Number

1393748-80-5

Purity

=98%

Smiles

COc1cccc(CC(C)C(=O)Nc2ccc3nc([nH]c3c2)-c2cscn2)c1

Chemical Information

3-(3-methoxyphenyl)-2-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]propanamide

CAS Number	1393748-80-5
PubChem CID	74891293
IUPAC Name	3-(3-methoxyphenyl)-2-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]propanamide
Molecular Formula	C21H20N4O2S
Molecular Weight	392.5
XLogP	3.8
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	537

SMILES

CC(CC1=CC(=CC=C1)OC)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CSC=N4

InChI

InChI=1S/C21H20N4O2S/c1-13(8-14-4-3-5-16(9-14)27-2)21(26)23-15-6-7-17-18(10-15)25-20(24-17)19-11-28-12-22-19/h3-7,9-13H,8H2,1-2H3,(H,23,26)(H,24,25)

InChIKey

BRHVBJUDTWQELF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1393748-80-5

CID: 74891293

Formula: C21H20N4O2S

MW: 392.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	392.5
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	392.13069707
Monoisotopic Mass	392.13069707
Topological Polar Surface Area	108 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	537
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes