| Drug Name |
US9598431, 5
|
| Synonyms |
SCHEMBL18609480; BDBM302861; BDBM302862; US9598431, 5; US9598431, 4; (5'S)-5-Methyl-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]; tert-Butyl (5'S)-5'-methyl-4',5'-dihydro-1H-spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
|
| Drug Type |
Small molecular drug
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
|
| #Ro5 Violations (Lipinski): 2 |
Molecular Weight (mw) |
623.7 |
|
| Logarithm of the Partition Coefficient (xlogp) |
2.9 |
| Rotatable Bond Count (rotbonds) |
7 |
| Hydrogen Bond Donor Count (hbonddonor) |
1 |
| Hydrogen Bond Acceptor Count (hbondacc) |
12 |
| Chemical Identifiers |
- Formula
- C28H32F3N5O4S2
- IUPAC Name
(5R)-N-[(5-ethylsulfonylpyridin-2-yl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide - Canonical SMILES
-
CCS(=O)(=O)C1=CN=C(C=C1)CNC(=O)C2=CC3=C(S2)C4(CCN(CC4)C(C)C5=CN=C(N=C5)C(F)(F)F)O[C@@H](C3)C
- InChI
-
InChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)/t17-,18?/m1/s1
- InChIKey
-
ILXLMNLDODDHOQ-QNSVNVJESA-N
|
| Cross-matching ID |
- PubChem CID
- 126669412
- TTD ID
- D09YHB
|
|
|
|
|
|
|
|
