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Molecule
N-[5-[[[5-(1,1-Dimethylethyl)-2-Oxazolyl]Methyl]Thio]-2-Thiazolyl]-4-Piperidinecarboxamide
CAS: 345627-80-7 · C17H24N4O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 345627-80-7
- Molecular Formula
- C17H24N4O2S2
- Molecular Mass
- 380.54 g/mol
Identifiers
CAS Registry Number
345627-80-7
SMILES
CC(C)(C)c1cnc(CSc2cnc(N=C(O)C3CCNCC3)s2)o1
InChI Key
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)
Names and Synonyms
- N-[5-[[[5-(1,1-Dimethylethyl)-2-Oxazolyl]Methyl]Thio]-2-Thiazolyl]-4-Piperidinecarboxamide Synonym
- 4-Piperidinecarboxamide, N-[5-[[[5-(1,1-dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]- Synonym
- N-[5-[[[5-(1,1-Dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]-4-piperidinecarboxamide Synonym
- BMS 387032 Synonym
- SNS 032 Synonym
- N-[5-[[(5-tert-Butyloxazol-2-yl)methyl]thio]thiazol-2-yl]piperidine-4-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.54 g/mol | CAS Common Chemistry |
| 380.53900000000016 g/mol | RDKit | |
| 380.539 g/mol | RDKit | |
| 382.418 g/mol | chempirical lib | |
| 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 |
| 4.3085 | RDKit | |
| Molar Refractivity | 102.19550000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 380.13406800799993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 380.54 g/mol. Edit any field — others recompute live.
