About (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide
(3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide (PubChem CID 162688390) has the molecular formula C22H21ClN6OS
and a molecular weight of 452.97 g/mol. Its IUPAC name is (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide.
Molecular Properties
| Compound Name | (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide |
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| PubChem CID | 162688390 |
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| Molecular Formula | C22H21ClN6OS |
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| Molecular Weight | 452.97 g/mol |
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| Exact Mass | 452.12 |
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| IUPAC Name | (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide |
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| SMILES | Cc1cc(-c2sc(NC(=O)N3CCN[C@H](C)C3)nc2-c2cccc(C#N)c2)cc(Cl)n1 |
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| InChI | InChI=1S/C22H21ClN6OS/c1-13-8-17(10-18(23)26-13)20-19(16-5-3-4-15(9-16)11-24)27-21(31-20)28-22(30)29-7-6-25-14(2)12-29/h3-5,8-10,14,25H,6-7,12H2,1-2H3,(H,27,28,30)/t14-/m1/s1 |
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| InChIKey | BVZCAEHFQSIECY-CQSZACIVSA-N |
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| XLogP | 4.53 |
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| TPSA | 93.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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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 | 452.97 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide (CID 162688390) is (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCN[C@H](C)C3)nc2-c2cccc(C#N)c2)cc(Cl)n1.
What is the InChIKey of (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide?
The InChIKey is BVZCAEHFQSIECY-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c1-13-8-17(10-18(23)26-13)20-19(16-5-3-4-15(9-16)11-24)27-21(31-20)28-22(30)29-7-6-25-14(2)12-29/h3-5,8-10,14,25H,6-7,12H2,1-2H3,(H,27,28,30)/t14-/m1/s1.
What are the key properties of (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide?
(3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide has a molecular weight of 452.97 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 162688390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).