About N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide (PubChem CID 163665166) has the molecular formula C24H26N4O3S3
and a molecular weight of 514.70 g/mol. Its IUPAC name is N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide.
Molecular Properties
| Compound Name | N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide |
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| PubChem CID | 163665166 |
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| Molecular Formula | C24H26N4O3S3 |
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| Molecular Weight | 514.70 g/mol |
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| Exact Mass | 514.12 |
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| IUPAC Name | N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide |
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| SMILES | C=CCN(c1cccc2cc(-c3ncc(CN4CCC(O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1 |
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| InChI | InChI=1S/C24H26N4O3S3/c1-2-10-28(34(30,31)22-7-4-13-32-22)21-6-3-5-17-14-20(26-23(17)21)24-25-15-19(33-24)16-27-11-8-18(29)9-12-27/h2-7,13-15,18,26,29H,1,8-12,16H2 |
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| InChIKey | IXTZHQVVXBWPPN-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 89.53 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.70 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide (CID 163665166) is N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide is C=CCN(c1cccc2cc(-c3ncc(CN4CCC(O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide?
The InChIKey is IXTZHQVVXBWPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S3/c1-2-10-28(34(30,31)22-7-4-13-32-22)21-6-3-5-17-14-20(26-23(17)21)24-25-15-19(33-24)16-27-11-8-18(29)9-12-27/h2-7,13-15,18,26,29H,1,8-12,16H2.
What are the key properties of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide?
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide has a molecular weight of 514.70 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-prop-2-enylthiophene-2-sulfonamide is sourced from PubChem (CID 163665166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).