4-(4-Chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolamine

C17H23ClN4S2CAS 570407-42-0382.97 g/mol

Open in Covalent MOL file
NNNSNH2SCl
Aryl halidePrimary amineTertiary amine

Properties

Molecular formula
C17H23ClN4S2
Molar mass
382.97 g/mol
Exact mass
382.1053 Da
logP
4.56Crippen estimate
Polar surface area
45.4 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
3

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
570407-42-0
SMILES
C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)N)C4=CC(=CS4)Cl
InChIKey
FQQOPZRSAIEOGH-UHFFFAOYSA-N
InChI
InChI=1S/C17H23ClN4S2/c18-12-10-14(23-11-12)15-16(24-17(19)20-15)22-8-6-21(7-9-22)13-4-2-1-3-5-13/h10-11,13H,1-9H2,(H2,19,20)
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.56 (d, J = 1.0 Hz, 1H), 7.52 (d, J = 1.0 Hz, 1H), 3.60 (br s, 2H), 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 172.9, 141.8, 141.8, 139.6, 134.2, 126.4, 126.3, 68.9, 52.5, 50.0, 32.9, 26.9, 25.4.
[M + H]+
[M + H]+ Calcd for C17H24ClN4S2 383.1125
[M + Na]+
[M + Na]+ Calcd for C17H23ClN4NaS2 405.0945
[M − H]−
[M − H]− Calcd for C17H22ClN4S2 381.0980
Elemental analysis
Anal. Calcd for C17H23ClN4S2: C, 53.32; H, 6.05; N, 14.63; S, 16.74.

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Names and synonyms

1 name
  • 4-(4-Chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-amine

Work with 4-(4-Chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5,6-Dichloro-N-(4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)nicotinamide570403-04-256 % similar Avatrombopag570406-98-351 % similar Avatrombopag maleate677007-74-847 % similar 4-(4-Chlorothiophen-2-yl)-1,3-thiazol-2-amine570407-10-243 % similar 5-Chloro-2-benzothiazolamine20358-00-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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