1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide

2.1.2 InChI

InChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1

2.1.3 InChI Key

NXXBDYHMHHINFC-YVEFUNNKSA-N

2.1.4 Canonical SMILES

CC1CCC(N(C1)C(=O)C(=O)NC2=CN=C(C(=C2)C)N)C3=CC4=C(C=C3)SC=N4

2.1.5 Isomeric SMILES

C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)NC2=CN=C(C(=C2)C)N)C3=CC4=C(C=C3)SC=N4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Tng908

2. Schembl24365689

3. Hy-148419

4. Cs-0624041

2.3 Create Date

2022-08-27

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃N₅O₂S
Molecular Weight	409.5 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	129
Heavy Atom Count	29
Formal Charge	0
Complexity	620
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

TNG908

TNG908

ACCESS ALL DATA

Browse all information

CHEMISTRY

Discover Molecule Insights

DEVELOPMENTS

6 Drugs in Development

Filters