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Molecule
(3As,4S,6Ar)-N-[2-(2-Aminoethoxy)Ethyl]Hexahydro-2-Oxo-1H-Thieno[3,4-D]Imidazole-4-Pentanamide
CAS: 811442-85-0 · C14H26N4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 811442-85-0
- Molecular Formula
- C14H26N4O3S
- Molecular Mass
- 330.45 g/mol
Identifiers
CAS Registry Number
811442-85-0
SMILES
NCCOCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
InChI Key
MJCKXPHJERSYIX-GVXVVHGQSA-N
InChI
InChI=1S/C14H26N4O3S/c15-5-7-21-8-6-16-12(19)4-2-1-3-11-13-10(9-22-11)17-14(20)18-13/h10-11,13H,1-9,15H2,(H,16,19)(H2,17,18,20)/t10-,11-,13-/m0/s1
Names and Synonyms
- (3As,4S,6Ar)-N-[2-(2-Aminoethoxy)Ethyl]Hexahydro-2-Oxo-1H-Thieno[3,4-D]Imidazole-4-Pentanamide Synonym
- 1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[2-(2-aminoethoxy)ethyl]hexahydro-2-oxo-, (3aS,4S,6aR)- Synonym
- (3aS,4S,6aR)-N-[2-(2-Aminoethoxy)ethyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.45 g/mol | CAS Common Chemistry |
| 330.45399999999995 g/mol | RDKit | |
| 330.454 g/mol | RDKit | |
| 330.447 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2CSC(CCCCC(=O)NCCOCCN)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H26N4O3S/c15-5-7-21-8-6-16-12(19)4-2-1-3-11-13-10(9-22-11)17-14(20)18-13/h10-11,13H,1-9,15H2,(H,16,19)(H2,17,18,20)/t10-,11-,13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MJCKXPHJERSYIX-GVXVVHGQSA-N | CAS Common Chemistry |
| Name | (3aS,4S,6aR)-N-[2-(2-Aminoethoxy)ethyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 112.46000000000001 Ų | RDKit |
| 112.46 Ų | RDKit | |
| LogP | 0.8483999999999996 | RDKit |
| 0.8484 | RDKit | |
| Molar Refractivity | 90.29370000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 330.172561692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 |
|---|
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 = 330.45 g/mol. Edit any field — others recompute live.
