About N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 11849132) has the molecular formula C21H28N4O4S
and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 11849132 |
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| Molecular Formula | C21H28N4O4S |
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| Molecular Weight | 432.55 g/mol |
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| Exact Mass | 432.18 |
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| IUPAC Name | N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide |
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| SMILES | NCC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCC(CCCC(=O)NO)CC1 |
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| InChI | InChI=1S/C21H28N4O4S/c22-13-16(23-20(27)18-12-15-5-1-2-6-17(15)30-18)21(28)25-10-8-14(9-11-25)4-3-7-19(26)24-29/h1-2,5-6,12,14,16,29H,3-4,7-11,13,22H2,(H,23,27)(H,24,26) |
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| InChIKey | GEKZDDNREJCQEW-UHFFFAOYSA-N |
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| XLogP | 1.87 |
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| TPSA | 124.76 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 432.55 |
| LogP ≤ 5 | 1.87 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 11849132) is N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is NCC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCC(CCCC(=O)NO)CC1.
What is the InChIKey of N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is GEKZDDNREJCQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c22-13-16(23-20(27)18-12-15-5-1-2-6-17(15)30-18)21(28)25-10-8-14(9-11-25)4-3-7-19(26)24-29/h1-2,5-6,12,14,16,29H,3-4,7-11,13,22H2,(H,23,27)(H,24,26).
What are the key properties of N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 1.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11849132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).