5-(3-Fluorophenyl)-3-ureidothiophene-2-carboxylic acid N-[(S)-piperidin-3-yl]amide

C₁₇H₁₉FN₄O₂SCAS 860352-01-8362.42 g/mol

Open in Covalent MOL file

Amide Aryl halide Secondary amine Urea

Properties

Molecular formula: C₁₇H₁₉FN₄O₂S
Molar mass: 362.42 g/mol
Exact mass: 362.1213 Da
logP: 2.53Crippen estimate
Polar surface area: 96.2 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H318 Causes serious eye damage100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, P501

Identifiers

CAS number

860352-01-8

SMILES

C1C[C@@H](CNC1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)NC(=O)N

InChIKey

IAYGCINLNONXHY-LBPRGKRZSA-N

InChI

InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.71 (s, 1H), 7.56 (m, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 7.53 (m, J = 7.7, 1.6 Hz, 1H), 7.47 (dt, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 7.20 (ddt, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.00 (br s, 1H), 5.00 (br s, 2H), 4.02 (m, J = 7.0, 5.0 Hz, 1H), 3.07 (d, J = 7.0 Hz, 2H), 2.79 (t, J = 7.0 Hz, 2H), 1.80 (q, J = 7.0 Hz, 2H), 1.52 (quint, J = 7.0 Hz, 2H), 1.20 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.8, 164.0 (d, J(C,F) = 245.0 Hz), 158.6, 142.3 (d, J(C,F) = 8.0 Hz), 138.9 (d, J(C,F) = 3.2 Hz), 136.3, 129.8 (d, J(C,F) = 8.0 Hz), 123.0, 122.8 (d, J(C,F) = 3.2 Hz), 118.2, 113.1 (d, J(C,F) = 21.0 Hz), 113.0 (d, J(C,F) = 21.0 Hz), 54.5, 52.2, 47.5, 32.2, 25.2.

[M + H]+

[M + H]+ Calcd for C17H20FN4O2S 363.1286

[M + Na]+

[M + Na]+ Calcd for C17H19FN4NaO2S 385.1105

[M − H]−

[M − H]− Calcd for C17H18FN4O2S 361.1140

Elemental analysis

Anal. Calcd for C17H19FN4O2S: C, 56.34; H, 5.28; N, 15.46; S, 8.85.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

2-Thiophenecarboxamide, 3-[(aminocarbonyl)amino]-5-(3-fluorophenyl)-N-(3S)-3-piperidinyl-
3-[(Aminocarbonyl)amino]-5-(3-fluorophenyl)-N-(3S)-3-piperidinyl-2-thiophenecarboxamide
AZD 7762

Work with 5-(3-Fluorophenyl)-3-ureidothiophene-2-carboxylic acid N-[(S)-piperidin-3-yl]amide

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

Troxipide30751-05-435 % similar Tpca-1507475-17-434 % similar 3-Cbz-aminopiperidine hcl31648-54-133 % similar N-4-Piperidylbenzamide33953-37-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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