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N-[5-[[[5-(1,1-Dimethylethyl)-2-Oxazolyl]Methyl]Thio]-2-Thiazolyl]-4-Piperidinecarboxamide
CAS: 345627-80-7 | C17H24N4O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
345627-80-7
Molecular Formula:
C17H24N4O2S2
Molecular Mass:
380.54 g/mol
Names and Synonyms:
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]-
N-[5-[[[5-(1,1-Dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]-4-piperidinecarboxamide
BMS 387032
SNS 032
N-[5-[[(5-tert-Butyloxazol-2-yl)methyl]thio]thiazol-2-yl]piperidine-4-carboxamide
Identifiers:
SMILES:
CC(C)(C)c1cnc(CSc2cnc(N=C(O)C3CCNCC3)s2)o1
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)
Key Properties
Melting Point
171-173 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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4
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 380.54 g/mol | CAS Common Chemistry |
| 380.53900000000016 g/mol | RDKit | |
| 380.13406800799993 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=NC=C(S1)SCC2=NC=C(O2)C(C)(C)C)C3CCNCC3 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=OUSFTKFNBAZUKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171-173 °C | CAS Common Chemistry |
| Name | N-[5-[[[5-(1,1-Dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]-4-piperidinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.54 Ų | RDKit |
| LogP | 4.308500000000002 | RDKit |
| Molar Refractivity | 102.19550000000005 | RDKit |
