About N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 171791975) has the molecular formula C29H28N6O2S
and a molecular weight of 524.65 g/mol. Its IUPAC name is N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide |
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| PubChem CID | 171791975 |
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| Molecular Formula | C29H28N6O2S |
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| Molecular Weight | 524.65 g/mol |
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| Exact Mass | 524.20 |
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| IUPAC Name | N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide |
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| SMILES | Cc1cc(CN(C)C(=O)c2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12 |
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| InChI | InChI=1S/C29H28N6O2S/c1-18-11-20(14-34(3)29(37)27-16-38-17-30-27)9-10-22(18)28(36)32-19(2)24-12-26(21-13-31-35(4)15-21)33-25-8-6-5-7-23(24)25/h5-13,15-17,19H,14H2,1-4H3,(H,32,36)/t19-/m1/s1 |
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| InChIKey | HSJRESBKKSTLEA-LJQANCHMSA-N |
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| XLogP | 5.16 |
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| TPSA | 93.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.65 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 171791975) is N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide is Cc1cc(CN(C)C(=O)c2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12.
What is the InChIKey of N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HSJRESBKKSTLEA-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28N6O2S/c1-18-11-20(14-34(3)29(37)27-16-38-17-30-27)9-10-22(18)28(36)32-19(2)24-12-26(21-13-31-35(4)15-21)33-25-8-6-5-7-23(24)25/h5-13,15-17,19H,14H2,1-4H3,(H,32,36)/t19-/m1/s1.
What are the key properties of N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 524.65 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-methyl-4-[[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]carbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171791975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).