Back to Search
N-[2-[[(Hexahydro-2-Oxo-1H-Azepin-3-Yl)Amino]Carbonyl]Phenyl]Benzo[B]Thiophene-2-Carboxamide
CAS: 219766-25-3 | C22H21N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
219766-25-3
Molecular Formula:
C22H21N3O3S
Molecular Mass:
407.50 g/mol
Names and Synonyms:
N-[2-[[(Hexahydro-2-Oxo-1H-Azepin-3-Yl)Amino]Carbonyl]Phenyl]Benzo[B]Thiophene-2-Carboxamide
Benzo[b]thiophene-2-carboxamide, N-[2-[[(hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]-
N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide
ANA 12
Identifiers:
SMILES:
OC(=Nc1ccccc1C(O)=NC1CCCCN=C1O)c1cc2ccccc2s1
InChI:
InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.50 g/mol | CAS Common Chemistry |
| 407.49500000000006 g/mol | RDKit | |
| 407.13036253200005 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1C(=O)NC2C(=O)NCCCC2)C=3SC=4C=CC=CC4C3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=TUSCYCAIGRVBMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 97.77000000000001 Ų | RDKit |
| LogP | 5.351200000000003 | RDKit |
| Molar Refractivity | 118.82840000000004 | RDKit |
