About N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide (PubChem CID 58563259) has the molecular formula C27H33N9O3
and a molecular weight of 531.62 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide |
|---|
| PubChem CID | 58563259 |
|---|
| Molecular Formula | C27H33N9O3 |
|---|
| Molecular Weight | 531.62 g/mol |
|---|
| Exact Mass | 531.27 |
|---|
| IUPAC Name | N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide |
|---|
| SMILES | Cc1ncc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(CCO)CC3)c2)nn1 |
|---|
| InChI | InChI=1S/C27H33N9O3/c1-18-23(12-20(15-29-18)26(38)30-25-13-24(39-32-25)27(2,3)4)36-17-22(31-33-36)19-11-21(16-28-14-19)35-7-5-34(6-8-35)9-10-37/h11-17,37H,5-10H2,1-4H3,(H,30,32,38) |
|---|
| InChIKey | CZCSPWUFDHBIKH-UHFFFAOYSA-N |
|---|
| XLogP | 2.68 |
|---|
| TPSA | 138.33 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 531.62 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide 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 N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide (CID 58563259) is N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(CCO)CC3)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is CZCSPWUFDHBIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-18-23(12-20(15-29-18)26(38)30-25-13-24(39-32-25)27(2,3)4)36-17-22(31-33-36)19-11-21(16-28-14-19)35-7-5-34(6-8-35)9-10-37/h11-17,37H,5-10H2,1-4H3,(H,30,32,38).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 58563259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).