Teneligliptin

C₂₂H₃₀N₆OSCAS 906093-29-6426.58 g/mol

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Amide Secondary amine Sulfide Tertiary amine

Properties

Molecular formula: C₂₂H₃₀N₆OS
Molar mass: 426.58 g/mol
Exact mass: 426.2202 Da
logP: 1.57Crippen estimate
Polar surface area: 56.6 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 4
Stereocentres: S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

906093-29-6

SMILES

CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCSC4)C5=CC=CC=C5

InChIKey

WGRQANOPCQRCME-PMACEKPBSA-N

InChI

InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.41 (m, J = 7.7, 1.6 Hz, 2H), 7.41 (m, J = 7.7 Hz, 2H), 7.31 (m, J = 7.7, 1.6 Hz, 1H), 5.38 (s, 1H), 4.72 (s, 2H), 3.83 (t, J = 7.0 Hz, 2H), 3.72 (t, J = 7.0 Hz, 1H), 3.24 (t, J = 7.0 Hz, 4H), 3.22 (t, J = 7.0 Hz, 2H), 3.06 (t, J = 7.0 Hz, 4H), 3.04 (d, J = 7.0 Hz, 2H), 2.93 (quint, J = 7.0 Hz, 1H), 2.55 (s, 3H), 2.10 (t, J = 7.0 Hz, 2H), 1.20 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.6, 151.6, 148.8, 140.7, 129.5, 125.6, 120.5, 90.1, 67.6, 67.6, 52.9, 52.5, 51.0, 50.0, 50.0, 34.3, 29.3, 23.2.

[M + H]+

[M + H]+ Calcd for C22H31N6OS 427.2275

[M + Na]+

[M + Na]+ Calcd for C22H30N6NaOS 449.2094

[M − H]−

[M − H]− Calcd for C22H29N6OS 425.2129

Elemental analysis

Anal. Calcd for C22H30N6OS: C, 61.94; H, 7.09; N, 19.70; S, 7.52.