About 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (PubChem CID 22513646) has the molecular formula C20H26N6O3S
and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one |
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| PubChem CID | 22513646 |
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| Molecular Formula | C20H26N6O3S |
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| Molecular Weight | 430.53 g/mol |
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| Exact Mass | 430.18 |
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| IUPAC Name | 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one |
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| SMILES | COc1ccc(N2CCN(C(=O)CN(C)c3nnc(N4CCCC4=O)s3)CC2)cc1 |
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| InChI | InChI=1S/C20H26N6O3S/c1-23(19-21-22-20(30-19)26-9-3-4-17(26)27)14-18(28)25-12-10-24(11-13-25)15-5-7-16(29-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3 |
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| InChIKey | WUSQGPMDTCBVFW-UHFFFAOYSA-N |
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| XLogP | 1.46 |
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| TPSA | 82.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 430.53 |
| LogP ≤ 5 | 1.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (CID 22513646) is 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is COc1ccc(N2CCN(C(=O)CN(C)c3nnc(N4CCCC4=O)s3)CC2)cc1.
What is the InChIKey of 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The InChIKey is WUSQGPMDTCBVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-23(19-21-22-20(30-19)26-9-3-4-17(26)27)14-18(28)25-12-10-24(11-13-25)15-5-7-16(29-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3.
What are the key properties of 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one has a molecular weight of 430.53 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 22513646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).