About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine (PubChem CID 90094804) has the molecular formula C31H30FN5S
and a molecular weight of 523.68 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine.
Molecular Properties
| Compound Name | 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine |
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| PubChem CID | 90094804 |
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| Molecular Formula | C31H30FN5S |
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| Molecular Weight | 523.68 g/mol |
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| Exact Mass | 523.22 |
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| IUPAC Name | 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine |
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| SMILES | Cc1cc(-c2ncc(NCc3ccc(N4CCN(C)CC4)cc3)cc2-c2ccc3ncsc3c2)ccc1F |
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| InChI | InChI=1S/C31H30FN5S/c1-21-15-24(5-9-28(21)32)31-27(23-6-10-29-30(16-23)38-20-35-29)17-25(19-34-31)33-18-22-3-7-26(8-4-22)37-13-11-36(2)12-14-37/h3-10,15-17,19-20,33H,11-14,18H2,1-2H3 |
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| InChIKey | ARMNHNNOGQZDCH-UHFFFAOYSA-N |
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| XLogP | 6.84 |
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| TPSA | 44.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.68 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine (CID 90094804) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine is Cc1cc(-c2ncc(NCc3ccc(N4CCN(C)CC4)cc3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine?
The InChIKey is ARMNHNNOGQZDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5S/c1-21-15-24(5-9-28(21)32)31-27(23-6-10-29-30(16-23)38-20-35-29)17-25(19-34-31)33-18-22-3-7-26(8-4-22)37-13-11-36(2)12-14-37/h3-10,15-17,19-20,33H,11-14,18H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine has a molecular weight of 523.68 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine is sourced from PubChem (CID 90094804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).