About (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
(6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (PubChem CID 129239115) has the molecular formula C24H18Cl2N4O3S
and a molecular weight of 513.41 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
Molecular Properties
| Compound Name | (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate |
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| PubChem CID | 129239115 |
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| Molecular Formula | C24H18Cl2N4O3S |
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| Molecular Weight | 513.41 g/mol |
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| Exact Mass | 512.05 |
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| IUPAC Name | (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate |
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| SMILES | O=C(OCc1ccc(Cl)nc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1 |
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| InChI | InChI=1S/C24H18Cl2N4O3S/c25-19-10-9-16(12-28-19)15-33-23(32)21(17-6-2-1-3-7-17)22(31)30(20-8-4-5-11-27-20)14-18-13-29-24(26)34-18/h1-13,21H,14-15H2 |
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| InChIKey | GXMHWKJEABFLFB-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 85.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.41 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (CID 129239115) is (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is O=C(OCc1ccc(Cl)nc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The InChIKey is GXMHWKJEABFLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O3S/c25-19-10-9-16(12-28-19)15-33-23(32)21(17-6-2-1-3-7-17)22(31)30(20-8-4-5-11-27-20)14-18-13-29-24(26)34-18/h1-13,21H,14-15H2.
What are the key properties of (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
(6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate has a molecular weight of 513.41 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129239115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).