About 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid
2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid (PubChem CID 123341651) has the molecular formula C19H25N5O4S
and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid.
Molecular Properties
| Compound Name | 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid |
|---|
| PubChem CID | 123341651 |
|---|
| Molecular Formula | C19H25N5O4S |
|---|
| Molecular Weight | 419.51 g/mol |
|---|
| Exact Mass | 419.16 |
|---|
| IUPAC Name | 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid |
|---|
| SMILES | C/N=C(/N=C(C)c1ccc(-c2cnn(CCN3CCOCC3)c2)o1)SCC(=O)O |
|---|
| InChI | InChI=1S/C19H25N5O4S/c1-14(22-19(20-2)29-13-18(25)26)16-3-4-17(28-16)15-11-21-24(12-15)6-5-23-7-9-27-10-8-23/h3-4,11-12H,5-10,13H2,1-2H3,(H,25,26)/b20-19-,22-14? |
|---|
| InChIKey | MCSFPSNDOQBLCV-ZMQREDDRSA-N |
|---|
| XLogP | 2.09 |
|---|
| TPSA | 105.45 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 419.51 |
| LogP ≤ 5 | 2.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid 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 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid?
The IUPAC name of 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid (CID 123341651) is 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid?
The canonical SMILES for 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid is C/N=C(/N=C(C)c1ccc(-c2cnn(CCN3CCOCC3)c2)o1)SCC(=O)O.
What is the InChIKey of 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid?
The InChIKey is MCSFPSNDOQBLCV-ZMQREDDRSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-14(22-19(20-2)29-13-18(25)26)16-3-4-17(28-16)15-11-21-24(12-15)6-5-23-7-9-27-10-8-23/h3-4,11-12H,5-10,13H2,1-2H3,(H,25,26)/b20-19-,22-14?.
What are the key properties of 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid?
2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid has a molecular weight of 419.51 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-methyl-N-[1-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]furan-2-yl]ethylidene]carbamimidoyl]sulfanylacetic acid is sourced from PubChem (CID 123341651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).