About (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone
(4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone (PubChem CID 135372067) has the molecular formula C31H38N6OS
and a molecular weight of 542.75 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone.
Molecular Properties
| Compound Name | (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone |
|---|
| PubChem CID | 135372067 |
|---|
| Molecular Formula | C31H38N6OS |
|---|
| Molecular Weight | 542.75 g/mol |
|---|
| Exact Mass | 542.28 |
|---|
| IUPAC Name | (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone |
|---|
| SMILES | CCN1CCN(C(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1 |
|---|
| InChI | InChI=1S/C31H38N6OS/c1-2-35-15-17-37(18-16-35)31(38)30-20-24-8-7-23(19-29(24)39-30)27-21-28(25-22-32-11-9-26(25)34-27)33-10-6-14-36-12-4-3-5-13-36/h7-9,11,19-22H,2-6,10,12-18H2,1H3,(H,33,34) |
|---|
| InChIKey | MATIOFHKPDNBBC-UHFFFAOYSA-N |
|---|
| XLogP | 5.58 |
|---|
| TPSA | 64.60 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 542.75 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-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 (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone (CID 135372067) is (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone is CCN1CCN(C(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
The InChIKey is MATIOFHKPDNBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6OS/c1-2-35-15-17-37(18-16-35)31(38)30-20-24-8-7-23(19-29(24)39-30)27-21-28(25-22-32-11-9-26(25)34-27)33-10-6-14-36-12-4-3-5-13-36/h7-9,11,19-22H,2-6,10,12-18H2,1H3,(H,33,34).
What are the key properties of (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
(4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone has a molecular weight of 542.75 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 135372067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).