N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide

C17H24N4O2S2CAS 345627-80-7380.53 g/mol

Open in Covalent MOL file
NOSNSNHONH
AmideSecondary amineSulfide

Properties

Molecular formula
C17H24N4O2S2
Molar mass
380.53 g/mol
Exact mass
380.1341 Da
Melting point
171–173 °C
logP
3.66Crippen estimate
Polar surface area
80.1 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
345627-80-7
SMILES
CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3
InChIKey
OUSFTKFNBAZUKL-UHFFFAOYSA-N
InChI
InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.83 (s, 1H), 7.40 (br s, 1H), 7.04 (s, 1H), 4.16 (s, 2H), 2.79 (t, J = 7.0 Hz, 4H), 2.37 (quint, J = 7.0 Hz, 1H), 1.77 (q, J = 7.0 Hz, 4H), 1.21 (s, 9H), 1.20 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.1, 163.5, 162.6, 160.3, 142.1, 130.1, 122.1, 47.3, 47.2, 42.6, 32.2, 31.5, 29.7.
[M + H]+
[M + H]+ Calcd for C17H25N4O2S2 381.1413
[M + Na]+
[M + Na]+ Calcd for C17H24N4NaO2S2 403.1233
[M − H]−
[M − H]− Calcd for C17H23N4O2S2 379.1268
Elemental analysis
Anal. Calcd for C17H24N4O2S2: C, 53.66; H, 6.36; N, 14.72; S, 16.85.

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Names and synonyms

5 names
  • N-[5-[[[5-(1,1-Dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]-4-piperidinecarboxamide
  • 4-Piperidinecarboxamide, N-[5-[[[5-(1,1-dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]-
  • BMS 387032
  • SNS 032
  • N-[5-[[(5-tert-Butyloxazol-2-yl)methyl]thio]thiazol-2-yl]piperidine-4-carboxamide

Work with N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide

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-tert-Butyl-2-(chloromethyl)oxazole224441-73-034 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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