About N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene
N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene (PubChem CID 143133616) has the molecular formula C26H43N5O3S
and a molecular weight of 505.73 g/mol. Its IUPAC name is N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene.
Molecular Properties
| Compound Name | N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene |
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| PubChem CID | 143133616 |
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| Molecular Formula | C26H43N5O3S |
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| Molecular Weight | 505.73 g/mol |
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| Exact Mass | 505.31 |
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| IUPAC Name | N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene |
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| SMILES | CC[C@H](C)Nc1cc(C)cc(N(C)S(C)(=O)=O)n1.C[C@@]1(CCNC=O)CCN1.Cc1ccccc1 |
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| InChI | InChI=1S/C12H21N3O2S.C7H14N2O.C7H8/c1-6-10(3)13-11-7-9(2)8-12(14-11)15(4)18(5,16)17;1-7(3-5-9-7)2-4-8-6-10;1-7-5-3-2-4-6-7/h7-8,10H,6H2,1-5H3,(H,13,14);6,9H,2-5H2,1H3,(H,8,10);2-6H,1H3/t10-;7-;/m01./s1 |
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| InChIKey | WEKCUDSKXYSEHM-BZEKMOHXSA-N |
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| XLogP | 3.87 |
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| TPSA | 103.43 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.73 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene?
The IUPAC name of N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene (CID 143133616) is N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene.
What is the SMILES notation for N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene?
The canonical SMILES for N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene is CC[C@H](C)Nc1cc(C)cc(N(C)S(C)(=O)=O)n1.C[C@@]1(CCNC=O)CCN1.Cc1ccccc1.
What is the InChIKey of N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene?
The InChIKey is WEKCUDSKXYSEHM-BZEKMOHXSA-N. The full InChI is InChI=1S/C12H21N3O2S.C7H14N2O.C7H8/c1-6-10(3)13-11-7-9(2)8-12(14-11)15(4)18(5,16)17;1-7(3-5-9-7)2-4-8-6-10;1-7-5-3-2-4-6-7/h7-8,10H,6H2,1-5H3,(H,13,14);6,9H,2-5H2,1H3,(H,8,10);2-6H,1H3/t10-;7-;/m01./s1.
What are the key properties of N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene?
N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene has a molecular weight of 505.73 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(2S)-butan-2-yl]amino]-4-methyl-2-pyridinyl]-N-methylmethanesulfonamide;N-[2-[(2S)-2-methylazetidin-2-yl]ethyl]formamide;toluene is sourced from PubChem (CID 143133616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).