About [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol
[1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol (PubChem CID 123503883) has the molecular formula C28H34ClN3O4S
and a molecular weight of 544.12 g/mol. Its IUPAC name is [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol.
Molecular Properties
| Compound Name | [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol |
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| PubChem CID | 123503883 |
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| Molecular Formula | C28H34ClN3O4S |
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| Molecular Weight | 544.12 g/mol |
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| Exact Mass | 543.20 |
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| IUPAC Name | [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol |
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| SMILES | Cc1cc(CN2CCOCC2)ccc1COc1c(Cl)cccc1-c1csc(N2CCC(C(O)O)CC2)n1 |
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| InChI | InChI=1S/C28H34ClN3O4S/c1-19-15-20(16-31-11-13-35-14-12-31)5-6-22(19)17-36-26-23(3-2-4-24(26)29)25-18-37-28(30-25)32-9-7-21(8-10-32)27(33)34/h2-6,15,18,21,27,33-34H,7-14,16-17H2,1H3 |
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| InChIKey | KXXNPTRDQPSWQP-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 78.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.12 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol?
The IUPAC name of [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol (CID 123503883) is [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol.
What is the SMILES notation for [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol?
The canonical SMILES for [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol is Cc1cc(CN2CCOCC2)ccc1COc1c(Cl)cccc1-c1csc(N2CCC(C(O)O)CC2)n1.
What is the InChIKey of [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol?
The InChIKey is KXXNPTRDQPSWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O4S/c1-19-15-20(16-31-11-13-35-14-12-31)5-6-22(19)17-36-26-23(3-2-4-24(26)29)25-18-37-28(30-25)32-9-7-21(8-10-32)27(33)34/h2-6,15,18,21,27,33-34H,7-14,16-17H2,1H3.
What are the key properties of [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol?
[1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol has a molecular weight of 544.12 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]methanediol is sourced from PubChem (CID 123503883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).