About (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
(2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide (PubChem CID 137333450) has the molecular formula C21H24ClN5O3S2
and a molecular weight of 494.04 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide.
Molecular Properties
| Compound Name | (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide |
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| PubChem CID | 137333450 |
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| Molecular Formula | C21H24ClN5O3S2 |
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| Molecular Weight | 494.04 g/mol |
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| Exact Mass | 493.10 |
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| IUPAC Name | (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide |
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| SMILES | Cc1cccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)c1 |
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| InChI | InChI=1S/C21H24ClN5O3S2/c1-11(2)17(23)20(28)26-21-25-13(4)18(31-21)14-9-16(19(22)24-10-14)27-32(29,30)15-7-5-6-12(3)8-15/h5-11,17,27H,23H2,1-4H3,(H,25,26,28)/t17-/m0/s1 |
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| InChIKey | PIBKKQFQADCDAW-KRWDZBQOSA-N |
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| XLogP | 4.20 |
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| TPSA | 127.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 494.04 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide (CID 137333450) is (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide is Cc1cccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)c1.
What is the InChIKey of (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
The InChIKey is PIBKKQFQADCDAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24ClN5O3S2/c1-11(2)17(23)20(28)26-21-25-13(4)18(31-21)14-9-16(19(22)24-10-14)27-32(29,30)15-7-5-6-12(3)8-15/h5-11,17,27H,23H2,1-4H3,(H,25,26,28)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide has a molecular weight of 494.04 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 137333450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).