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Molecule
Diltiazem
CAS: 42399-41-7 · C22H26N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42399-41-7
- Molecular Formula
- C22H26N2O4S
- Molecular Mass
- 414.53 g/mol
Identifiers
CAS Registry Number
42399-41-7
SMILES
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChI Key
HSUGRBWQSSZJOP-RTWAWAEBSA-N
InChI
InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
Names and Synonyms
- Diltiazem Synonym
- 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S,3S)- Synonym
- 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-cis)- Synonym
- (2S,3S)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one Synonym
- Diltiazem Synonym
- d-cis-Diltiazem Synonym
- (+)-cis-Diltiazem Synonym
- (+)-Diltiazem Synonym
- d-Diltiazem Synonym
- Dilzem Synonym
- Coras Synonym
- Adizem XL Synonym
- Cartia XT Synonym
- Balcor Synonym
- Dilzem retard Synonym
- Diltia XT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.53 g/mol | CAS Common Chemistry |
| 414.52700000000016 g/mol | RDKit | |
| 414.527 g/mol | RDKit | |
| 416.413 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1C(=O)N(C=2C=CC=CC2SC1C3=CC=C(OC)C=C3)CCN(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N | CAS Common Chemistry |
| Melting Point | 212 °C (decomp) | CAS Common Chemistry |
| Name | Diltiazem | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.080000000000005 Ų | RDKit |
| 59.08 Ų | RDKit | |
| 58.62 Ų | chempirical lib | |
| LogP | 3.368500000000002 | RDKit |
| 3.3685 | RDKit | |
| 3.56 | chempirical lib | |
| Molar Refractivity | 114.49500000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 414.1613283119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 414.53 g/mol. Edit any field — others recompute live.
