About (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one
(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one (PubChem CID 54316672) has the molecular formula C26H26ClN3O4S
and a molecular weight of 512.03 g/mol. Its IUPAC name is (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one.
Molecular Properties
| Compound Name | (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one |
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| PubChem CID | 54316672 |
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| Molecular Formula | C26H26ClN3O4S |
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| Molecular Weight | 512.03 g/mol |
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| Exact Mass | 511.13 |
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| IUPAC Name | (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one |
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| SMILES | COC[C@H]1C(=O)N(Cc2ccc(-c3cccc(OC)n3)cc2)CCN1C(=O)C=Cc1ccc(Cl)s1 |
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| InChI | InChI=1S/C26H26ClN3O4S/c1-33-17-22-26(32)29(14-15-30(22)25(31)13-11-20-10-12-23(27)35-20)16-18-6-8-19(9-7-18)21-4-3-5-24(28-21)34-2/h3-13,22H,14-17H2,1-2H3/t22-/m0/s1 |
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| InChIKey | SORQDQWPYARULX-QFIPXVFZSA-N |
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| XLogP | 4.37 |
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| TPSA | 71.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.03 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one (CID 54316672) is (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one is COC[C@H]1C(=O)N(Cc2ccc(-c3cccc(OC)n3)cc2)CCN1C(=O)C=Cc1ccc(Cl)s1.
What is the InChIKey of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one?
The InChIKey is SORQDQWPYARULX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-33-17-22-26(32)29(14-15-30(22)25(31)13-11-20-10-12-23(27)35-20)16-18-6-8-19(9-7-18)21-4-3-5-24(28-21)34-2/h3-13,22H,14-17H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one?
(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one has a molecular weight of 512.03 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-2-pyridinyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 54316672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).