5,6-Dichloro-N-(4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)nicotinamide

C₂₃H₂₄Cl₃N₅OS₂CAS 570403-04-2556.95 g/mol

Open in Covalent MOL file

Amide Aryl halide Tertiary amine

Properties

Molecular formula: C₂₃H₂₄Cl₃N₅OS₂
Molar mass: 556.95 g/mol
Exact mass: 555.0488 Da
logP: 6.93Crippen estimate
Polar surface area: 61.4 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 5

Hazards

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

Search the SDS library

Identifiers

CAS number

570403-04-2

SMILES

C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)NC(=O)C4=CC(=C(N=C4)Cl)Cl)C5=CC(=CS5)Cl

InChIKey

ZGOWFPLUBDKGAV-UHFFFAOYSA-N

InChI

InChI=1S/C23H24Cl3N5OS2/c24-15-11-18(33-13-15)19-22(31-8-6-30(7-9-31)16-4-2-1-3-5-16)34-23(28-19)29-21(32)14-10-17(25)20(26)27-12-14/h10-13,16H,1-9H2,(H,28,29,32)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.12 (d, J = 1.8 Hz, 1H), 8.30 (d, J = 1.8 Hz, 1H), 7.56 (d, J = 1.0 Hz, 1H), 7.52 (d, J = 1.0 Hz, 1H), 7.40 (br s, 1H), 3.24 (t, J = 7.0 Hz, 4H), 3.06 (t, J = 7.0 Hz, 4H), 2.68 (quint, J = 7.0 Hz, 1H), 1.60 (q, J = 7.0 Hz, 4H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 4H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.8, 164.4, 159.9, 147.7, 141.2, 141.2, 139.6, 136.0, 134.2, 130.5, 127.8, 126.4, 126.3, 68.9, 52.5, 50.0, 32.9, 26.9, 25.4.

[M + H]+

[M + H]+ Calcd for C23H25Cl3N5OS2 556.0561

[M + Na]+

[M + Na]+ Calcd for C23H24Cl3N5NaOS2 578.0380

[M − H]−

[M − H]− Calcd for C23H23Cl3N5OS2 554.0415

Elemental analysis

Anal. Calcd for C23H24Cl3N5OS2: C, 49.60; H, 4.34; N, 12.57; S, 11.51.