2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone

C42H42N6O4S2 — CID 158056072

IUPAC2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccccn2)n1.O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccccn2)n1
InChIInChI=1S/2C21H21N3O2S/c2*25-20(14-26-16-8-2-1-3-9-16)24-13-7-5-11-19(24)18-15-27-21(23-18)17-10-4-6-12-22-17/h2*1-4,6,8-10,12,15,19H,5,7,11,13-14H2/t2*19-/m11/s1
InChIKeyFKBKSWXOTUSLDT-ARRWCHTLSA-N
MW758.97 g/mol
LogP8.68
Rot. Bonds10

About 2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone

2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone (PubChem CID 158056072) has the molecular formula C42H42N6O4S2 and a molecular weight of 758.97 g/mol. Its IUPAC name is 2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
PubChem CID158056072
Molecular FormulaC42H42N6O4S2
Molecular Weight758.97 g/mol
Exact Mass758.27
IUPAC Name2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccccn2)n1.O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccccn2)n1
InChIInChI=1S/2C21H21N3O2S/c2*25-20(14-26-16-8-2-1-3-9-16)24-13-7-5-11-19(24)18-15-27-21(23-18)17-10-4-6-12-22-17/h2*1-4,6,8-10,12,15,19H,5,7,11,13-14H2/t2*19-/m11/s1
InChIKeyFKBKSWXOTUSLDT-ARRWCHTLSA-N
XLogP8.68
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.97
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone (CID 158056072) is 2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccccn2)n1.O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccccn2)n1.
What is the InChIKey of 2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone?
The InChIKey is FKBKSWXOTUSLDT-ARRWCHTLSA-N. The full InChI is InChI=1S/2C21H21N3O2S/c2*25-20(14-26-16-8-2-1-3-9-16)24-13-7-5-11-19(24)18-15-27-21(23-18)17-10-4-6-12-22-17/h2*1-4,6,8-10,12,15,19H,5,7,11,13-14H2/t2*19-/m11/s1.
What are the key properties of 2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone?
2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone has a molecular weight of 758.97 g/mol, XLogP of 8.68, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[(2R)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 158056072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).