About N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide
N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide (PubChem CID 88973902) has the molecular formula C27H23N5O4S
and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide.
Molecular Properties
| Compound Name | N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide |
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| PubChem CID | 88973902 |
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| Molecular Formula | C27H23N5O4S |
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| Molecular Weight | 513.58 g/mol |
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| Exact Mass | 513.15 |
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| IUPAC Name | N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide |
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| SMILES | COc1ccc2c(c1)C(=O)N(C[C@H](NC(=O)NC=O)c1ccc(-c3ccc(-c4nccs4)cn3)cc1)C2 |
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| InChI | InChI=1S/C27H23N5O4S/c1-36-21-8-6-20-14-32(26(34)22(20)12-21)15-24(31-27(35)30-16-33)18-4-2-17(3-5-18)23-9-7-19(13-29-23)25-28-10-11-37-25/h2-13,16,24H,14-15H2,1H3,(H2,30,31,33,35)/t24-/m0/s1 |
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| InChIKey | JROYWCZVKIOZIE-DEOSSOPVSA-N |
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| XLogP | 4.03 |
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| TPSA | 113.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.58 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Analyze N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide?
The IUPAC name of N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide (CID 88973902) is N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide.
What is the SMILES notation for N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide?
The canonical SMILES for N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(C[C@H](NC(=O)NC=O)c1ccc(-c3ccc(-c4nccs4)cn3)cc1)C2.
What is the InChIKey of N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide?
The InChIKey is JROYWCZVKIOZIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-36-21-8-6-20-14-32(26(34)22(20)12-21)15-24(31-27(35)30-16-33)18-4-2-17(3-5-18)23-9-7-19(13-29-23)25-28-10-11-37-25/h2-13,16,24H,14-15H2,1H3,(H2,30,31,33,35)/t24-/m0/s1.
What are the key properties of N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide?
N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide has a molecular weight of 513.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]ethyl]carbamoyl]formamide is sourced from PubChem (CID 88973902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).