About N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide (PubChem CID 134517721) has the molecular formula C24H24N4O4S3
and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide.
Molecular Properties
| Compound Name | N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide |
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| PubChem CID | 134517721 |
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| Molecular Formula | C24H24N4O4S3 |
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| Molecular Weight | 528.68 g/mol |
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| Exact Mass | 528.10 |
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| IUPAC Name | N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide |
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| SMILES | C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccsc4)s3)c(C)cc2OC)CC1 |
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| InChI | InChI=1S/C24H24N4O4S3/c1-4-20(29)27-6-8-28(9-7-27)23(31)17-12-19(15(2)11-18(17)32-3)34-21-13-25-24(35-21)26-22(30)16-5-10-33-14-16/h4-5,10-14H,1,6-9H2,2-3H3,(H,25,26,30) |
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| InChIKey | ULAZCUMJOCSQKH-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 91.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 528.68 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide (CID 134517721) is N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccsc4)s3)c(C)cc2OC)CC1.
What is the InChIKey of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The InChIKey is ULAZCUMJOCSQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S3/c1-4-20(29)27-6-8-28(9-7-27)23(31)17-12-19(15(2)11-18(17)32-3)34-21-13-25-24(35-21)26-22(30)16-5-10-33-14-16/h4-5,10-14H,1,6-9H2,2-3H3,(H,25,26,30).
What are the key properties of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 134517721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).