About N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide
N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide (PubChem CID 91420421) has the molecular formula C27H32FN5O2S
and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide.
Molecular Properties
| Compound Name | N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide |
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| PubChem CID | 91420421 |
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| Molecular Formula | C27H32FN5O2S |
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| Molecular Weight | 509.65 g/mol |
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| Exact Mass | 509.23 |
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| IUPAC Name | N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide |
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| SMILES | CC(=O)N1CCN(Cc2sc(NC(=O)C(C)(C)NCc3ccc(F)cc3)nc2-c2ccccc2)CC1 |
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| InChI | InChI=1S/C27H32FN5O2S/c1-19(34)33-15-13-32(14-16-33)18-23-24(21-7-5-4-6-8-21)30-26(36-23)31-25(35)27(2,3)29-17-20-9-11-22(28)12-10-20/h4-12,29H,13-18H2,1-3H3,(H,30,31,35) |
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| InChIKey | YTZGDABKVTXTMT-UHFFFAOYSA-N |
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| XLogP | 4.12 |
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| TPSA | 77.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.65 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide?
The IUPAC name of N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide (CID 91420421) is N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide.
What is the SMILES notation for N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide?
The canonical SMILES for N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide is CC(=O)N1CCN(Cc2sc(NC(=O)C(C)(C)NCc3ccc(F)cc3)nc2-c2ccccc2)CC1.
What is the InChIKey of N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide?
The InChIKey is YTZGDABKVTXTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2S/c1-19(34)33-15-13-32(14-16-33)18-23-24(21-7-5-4-6-8-21)30-26(36-23)31-25(35)27(2,3)29-17-20-9-11-22(28)12-10-20/h4-12,29H,13-18H2,1-3H3,(H,30,31,35).
What are the key properties of N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide?
N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide has a molecular weight of 509.65 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-acetylpiperazin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylamino]-2-methylpropanamide is sourced from PubChem (CID 91420421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).