About [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
[1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167426800) has the molecular formula C22H27ClN4O2S
and a molecular weight of 447.00 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.
Molecular Properties
| Compound Name | [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol |
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| PubChem CID | 167426800 |
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| Molecular Formula | C22H27ClN4O2S |
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| Molecular Weight | 447.00 g/mol |
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| Exact Mass | 446.15 |
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| IUPAC Name | [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol |
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| SMILES | CC1(CO)CCN(c2cc(Cl)ncc2C#Cc2csc(CN3CCOCC3)n2)CC1 |
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| InChI | InChI=1S/C22H27ClN4O2S/c1-22(16-28)4-6-27(7-5-22)19-12-20(23)24-13-17(19)2-3-18-15-30-21(25-18)14-26-8-10-29-11-9-26/h12-13,15,28H,4-11,14,16H2,1H3 |
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| InChIKey | MZGRNGKFXLRVBW-UHFFFAOYSA-N |
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| XLogP | 3.02 |
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| TPSA | 61.72 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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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 | 447.00 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167426800) is [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is CC1(CO)CCN(c2cc(Cl)ncc2C#Cc2csc(CN3CCOCC3)n2)CC1.
What is the InChIKey of [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The InChIKey is MZGRNGKFXLRVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-22(16-28)4-6-27(7-5-22)19-12-20(23)24-13-17(19)2-3-18-15-30-21(25-18)14-26-8-10-29-11-9-26/h12-13,15,28H,4-11,14,16H2,1H3.
What are the key properties of [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
[1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 447.00 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167426800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).