About [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
[(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 66848756) has the molecular formula C24H25ClN4OS
and a molecular weight of 453.01 g/mol. Its IUPAC name is [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
Molecular Properties
| Compound Name | [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone |
|---|
| PubChem CID | 66848756 |
|---|
| Molecular Formula | C24H25ClN4OS |
|---|
| Molecular Weight | 453.01 g/mol |
|---|
| Exact Mass | 452.14 |
|---|
| IUPAC Name | [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone |
|---|
| SMILES | Cc1nc(C(=O)N2CCC3(CC3)C[C@H]2CNc2ccc(Cl)cn2)c(-c2ccccc2)s1 |
|---|
| InChI | InChI=1S/C24H25ClN4OS/c1-16-28-21(22(31-16)17-5-3-2-4-6-17)23(30)29-12-11-24(9-10-24)13-19(29)15-27-20-8-7-18(25)14-26-20/h2-8,14,19H,9-13,15H2,1H3,(H,26,27)/t19-/m0/s1 |
|---|
| InChIKey | PEDDULSNNKCSDX-IBGZPJMESA-N |
|---|
| XLogP | 5.66 |
|---|
| TPSA | 58.12 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 453.01 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 66848756) is [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC3(CC3)C[C@H]2CNc2ccc(Cl)cn2)c(-c2ccccc2)s1.
What is the InChIKey of [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is PEDDULSNNKCSDX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClN4OS/c1-16-28-21(22(31-16)17-5-3-2-4-6-17)23(30)29-12-11-24(9-10-24)13-19(29)15-27-20-8-7-18(25)14-26-20/h2-8,14,19H,9-13,15H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 453.01 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 66848756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).