2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde

C23H24N2O3S — CID 87550200

IUPAC2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde
SMILESCOc1ccccc1-c1csc([C@H]2CCCCN2C(C=O)Oc2ccccc2)n1
InChIInChI=1S/C23H24N2O3S/c1-27-21-13-6-5-11-18(21)19-16-29-23(24-19)20-12-7-8-14-25(20)22(15-26)28-17-9-3-2-4-10-17/h2-6,9-11,13,15-16,20,22H,7-8,12,14H2,1H3/t20-,22?/m1/s1
InChIKeyYYRNUAIFORORIU-PSDZMVHGSA-N
MW408.52 g/mol
LogP4.95
Rot. Bonds7

About 2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde

2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde (PubChem CID 87550200) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde.

Molecular Properties

Compound Name2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde
PubChem CID87550200
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde
SMILESCOc1ccccc1-c1csc([C@H]2CCCCN2C(C=O)Oc2ccccc2)n1
InChIInChI=1S/C23H24N2O3S/c1-27-21-13-6-5-11-18(21)19-16-29-23(24-19)20-12-7-8-14-25(20)22(15-26)28-17-9-3-2-4-10-17/h2-6,9-11,13,15-16,20,22H,7-8,12,14H2,1H3/t20-,22?/m1/s1
InChIKeyYYRNUAIFORORIU-PSDZMVHGSA-N
XLogP4.95
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde?
The IUPAC name of 2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde (CID 87550200) is 2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde.
What is the SMILES notation for 2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde?
The canonical SMILES for 2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde is COc1ccccc1-c1csc([C@H]2CCCCN2C(C=O)Oc2ccccc2)n1.
What is the InChIKey of 2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde?
The InChIKey is YYRNUAIFORORIU-PSDZMVHGSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-27-21-13-6-5-11-18(21)19-16-29-23(24-19)20-12-7-8-14-25(20)22(15-26)28-17-9-3-2-4-10-17/h2-6,9-11,13,15-16,20,22H,7-8,12,14H2,1H3/t20-,22?/m1/s1.
What are the key properties of 2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde?
2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde has a molecular weight of 408.52 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde is sourced from PubChem (CID 87550200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).