About 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one
1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one (PubChem CID 87538620) has the molecular formula C24H25ClFN7O2S
and a molecular weight of 530.03 g/mol. Its IUPAC name is 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one.
Molecular Properties
| Compound Name | 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one |
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| PubChem CID | 87538620 |
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| Molecular Formula | C24H25ClFN7O2S |
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| Molecular Weight | 530.03 g/mol |
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| Exact Mass | 529.15 |
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| IUPAC Name | 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one |
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| SMILES | CN1CCN(c2cc(CN3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(Nc3nccs3)c2)C1=O |
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| InChI | InChI=1S/C24H25ClFN7O2S/c1-30-6-11-33(24(30)35)17-13-16(28-20(14-17)29-23-27-5-12-36-23)15-31-7-9-32(10-8-31)22(34)18-3-2-4-19(25)21(18)26/h2-5,12-14H,6-11,15H2,1H3,(H,27,28,29) |
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| InChIKey | HGWZMFRAZCTYLO-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 84.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.03 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one?
The IUPAC name of 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one (CID 87538620) is 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one is CN1CCN(c2cc(CN3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(Nc3nccs3)c2)C1=O.
What is the InChIKey of 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one?
The InChIKey is HGWZMFRAZCTYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O2S/c1-30-6-11-33(24(30)35)17-13-16(28-20(14-17)29-23-27-5-12-36-23)15-31-7-9-32(10-8-31)22(34)18-3-2-4-19(25)21(18)26/h2-5,12-14H,6-11,15H2,1H3,(H,27,28,29).
What are the key properties of 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one?
1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one has a molecular weight of 530.03 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 87538620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).