About 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide
3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide (PubChem CID 134518454) has the molecular formula C32H35FN6O2S2
and a molecular weight of 618.80 g/mol. Its IUPAC name is 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide.
Molecular Properties
| Compound Name | 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide |
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| PubChem CID | 134518454 |
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| Molecular Formula | C32H35FN6O2S2 |
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| Molecular Weight | 618.80 g/mol |
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| Exact Mass | 618.22 |
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| IUPAC Name | 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide |
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| SMILES | CN1CCN(C2SC(S(N)(=O)=O)=CN2C(c2ccccc2)c2ccccc2-c2cncn2CCc2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C32H35FN6O2S2/c1-36-17-19-37(20-18-36)32-39(22-30(42-32)43(34,40)41)31(25-7-3-2-4-8-25)28-10-6-5-9-27(28)29-21-35-23-38(29)16-15-24-11-13-26(33)14-12-24/h2-14,21-23,31-32H,15-20H2,1H3,(H2,34,40,41) |
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| InChIKey | UHUOVAYTPIIFLG-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 87.70 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 618.80 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide?
The IUPAC name of 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide (CID 134518454) is 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide is CN1CCN(C2SC(S(N)(=O)=O)=CN2C(c2ccccc2)c2ccccc2-c2cncn2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide?
The InChIKey is UHUOVAYTPIIFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O2S2/c1-36-17-19-37(20-18-36)32-39(22-30(42-32)43(34,40)41)31(25-7-3-2-4-8-25)28-10-6-5-9-27(28)29-21-35-23-38(29)16-15-24-11-13-26(33)14-12-24/h2-14,21-23,31-32H,15-20H2,1H3,(H2,34,40,41).
What are the key properties of 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide?
3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide has a molecular weight of 618.80 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]-phenylmethyl]-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 134518454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).