3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide
C31H34N10O4S — CID 155519509
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide
SMILESCOc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1OC
InChIInChI=1S/C31H34N10O4S/c1-44-25-13-10-21(17-26(25)45-2)19-41-20-24(36-40-41)12-15-28(42)33-27-14-11-22(35-37-27)7-3-4-9-30-38-39-31(46-30)34-29(43)18-23-8-5-6-16-32-23/h5-6,8,10-11,13-14,16-17,20H,3-4,7,9,12,15,18-19H2,1-2H3,(H,33,37,42)(H,34,39,43)
InChIKeyXADHNQXCNDZIKP-UHFFFAOYSA-N
MW642.75 g/mol
LogP3.70
Rot. Bonds16
About 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide
3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide (PubChem CID 155519509) has the molecular formula C31H34N10O4S and a molecular weight of 642.75 g/mol. Its IUPAC name is 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide.
Molecular Properties
| Compound Name | 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide |
|---|---|
| PubChem CID | 155519509 |
| Molecular Formula | C31H34N10O4S |
| Molecular Weight | 642.75 g/mol |
| Exact Mass | 642.25 |
| IUPAC Name | 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide |
| SMILES | COc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1OC |
| InChI | InChI=1S/C31H34N10O4S/c1-44-25-13-10-21(17-26(25)45-2)19-41-20-24(36-40-41)12-15-28(42)33-27-14-11-22(35-37-27)7-3-4-9-30-38-39-31(46-30)34-29(43)18-23-8-5-6-16-32-23/h5-6,8,10-11,13-14,16-17,20H,3-4,7,9,12,15,18-19H2,1-2H3,(H,33,37,42)(H,34,39,43) |
| InChIKey | XADHNQXCNDZIKP-UHFFFAOYSA-N |
| XLogP | 3.70 |
| TPSA | 171.82 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 642.75 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?
The IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide (CID 155519509) is 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide.
What is the SMILES notation for 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?
The canonical SMILES for 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide is COc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1OC.
What is the InChIKey of 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?
The InChIKey is XADHNQXCNDZIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N10O4S/c1-44-25-13-10-21(17-26(25)45-2)19-41-20-24(36-40-41)12-15-28(42)33-27-14-11-22(35-37-27)7-3-4-9-30-38-39-31(46-30)34-29(43)18-23-8-5-6-16-32-23/h5-6,8,10-11,13-14,16-17,20H,3-4,7,9,12,15,18-19H2,1-2H3,(H,33,37,42)(H,34,39,43).
What are the key properties of 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?
3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide has a molecular weight of 642.75 g/mol, XLogP of 3.70, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide is sourced from PubChem (CID 155519509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155519509 — identifiers, structure, computed properties (public domain)
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