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5-(3-Fluorophenyl)-3-Ureidothiophene-2-Carboxylic Acid N-[(S)-Piperidin-3-Yl]Amide
CAS: 860352-01-8 | C17H19FN4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
860352-01-8
Molecular Formula:
C17H19FN4O2S
Molecular Mass:
362.43 g/mol
Names and Synonyms:
5-(3-Fluorophenyl)-3-Ureidothiophene-2-Carboxylic Acid N-[(S)-Piperidin-3-Yl]Amide
2-Thiophenecarboxamide, 3-[(aminocarbonyl)amino]-5-(3-fluorophenyl)-N-(3S)-3-piperidinyl-
3-[(Aminocarbonyl)amino]-5-(3-fluorophenyl)-N-(3S)-3-piperidinyl-2-thiophenecarboxamide
5-(3-Fluorophenyl)-3-ureidothiophene-2-carboxylic acid N-[(S)-piperidin-3-yl]amide
AZD 7762
Identifiers:
SMILES:
N=C(O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.43 g/mol | CAS Common Chemistry |
| 362.4300000000001 g/mol | RDKit | |
| 362.12127506800005 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NC=1C=C(SC1C(=O)NC2CNCCC2)C=3C=CC=C(F)C3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=IAYGCINLNONXHY-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | 5-(3-Fluorophenyl)-3-ureidothiophene-2-carboxylic acid N-[(S)-piperidin-3-yl]amide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.24000000000001 Ų | RDKit |
| LogP | 2.940670000000001 | RDKit |
| Molar Refractivity | 97.04910000000002 | RDKit |
