About N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide
N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide (PubChem CID 67487249) has the molecular formula C26H31N5O4S3
and a molecular weight of 573.77 g/mol. Its IUPAC name is N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide.
Molecular Properties
| Compound Name | N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide |
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| PubChem CID | 67487249 |
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| Molecular Formula | C26H31N5O4S3 |
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| Molecular Weight | 573.77 g/mol |
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| Exact Mass | 573.15 |
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| IUPAC Name | N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide |
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| SMILES | CCOC(C)N(c1cccc2cc(-c3ncc(CN4CCN(C(C)=O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1 |
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| InChI | InChI=1S/C26H31N5O4S3/c1-4-35-19(3)31(38(33,34)24-9-6-14-36-24)23-8-5-7-20-15-22(28-25(20)23)26-27-16-21(37-26)17-29-10-12-30(13-11-29)18(2)32/h5-9,14-16,19,28H,4,10-13,17H2,1-3H3 |
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| InChIKey | LWXCXYJVYNPFGE-UHFFFAOYSA-N |
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| XLogP | 4.59 |
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| TPSA | 98.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 573.77 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide (CID 67487249) is N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide is CCOC(C)N(c1cccc2cc(-c3ncc(CN4CCN(C(C)=O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide?
The InChIKey is LWXCXYJVYNPFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S3/c1-4-35-19(3)31(38(33,34)24-9-6-14-36-24)23-8-5-7-20-15-22(28-25(20)23)26-27-16-21(37-26)17-29-10-12-30(13-11-29)18(2)32/h5-9,14-16,19,28H,4,10-13,17H2,1-3H3.
What are the key properties of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide?
N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide has a molecular weight of 573.77 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 67487249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).