About N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide
N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide (PubChem CID 22170437) has the molecular formula C30H37N5O3S
and a molecular weight of 547.73 g/mol. Its IUPAC name is N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide.
Molecular Properties
| Compound Name | N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide |
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| PubChem CID | 22170437 |
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| Molecular Formula | C30H37N5O3S |
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| Molecular Weight | 547.73 g/mol |
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| Exact Mass | 547.26 |
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| IUPAC Name | N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide |
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| SMILES | CC(=O)N1CCN(C(=O)c2cccc(CN(C)Cc3cnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)c2)CC1 |
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| InChI | InChI=1S/C30H37N5O3S/c1-21(36)34-13-15-35(16-14-34)28(38)24-8-6-7-22(17-24)19-33(5)20-26-18-31-29(39-26)32-27(37)23-9-11-25(12-10-23)30(2,3)4/h6-12,17-18H,13-16,19-20H2,1-5H3,(H,31,32,37) |
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| InChIKey | BODDOMUCKPUVGY-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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| TPSA | 85.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.73 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide (CID 22170437) is N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide is CC(=O)N1CCN(C(=O)c2cccc(CN(C)Cc3cnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)c2)CC1.
What is the InChIKey of N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide?
The InChIKey is BODDOMUCKPUVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S/c1-21(36)34-13-15-35(16-14-34)28(38)24-8-6-7-22(17-24)19-33(5)20-26-18-31-29(39-26)32-27(37)23-9-11-25(12-10-23)30(2,3)4/h6-12,17-18H,13-16,19-20H2,1-5H3,(H,31,32,37).
What are the key properties of N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide?
N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide has a molecular weight of 547.73 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 22170437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).