[4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate

C30H29N3O5S — CID 118738224

IUPAC[4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate
SMILESO=C(COc1ccccc1)OCc1cc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)ccn1
InChIInChI=1S/C30H29N3O5S/c34-28(19-36-24-9-3-1-4-10-24)33-16-8-7-13-27(33)26-21-39-30(32-26)22-14-15-31-23(17-22)18-38-29(35)20-37-25-11-5-2-6-12-25/h1-6,9-12,14-15,17,21,27H,7-8,13,16,18-20H2/t27-/m1/s1
InChIKeyFNYUKZIQSAXWAZ-HHHXNRCGSA-N
MW543.65 g/mol
LogP5.46
Rot. Bonds10

About [4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate

[4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate (PubChem CID 118738224) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is [4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate.

Molecular Properties

Compound Name[4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate
PubChem CID118738224
Molecular FormulaC30H29N3O5S
Molecular Weight543.65 g/mol
Exact Mass543.18
IUPAC Name[4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate
SMILESO=C(COc1ccccc1)OCc1cc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)ccn1
InChIInChI=1S/C30H29N3O5S/c34-28(19-36-24-9-3-1-4-10-24)33-16-8-7-13-27(33)26-21-39-30(32-26)22-14-15-31-23(17-22)18-38-29(35)20-37-25-11-5-2-6-12-25/h1-6,9-12,14-15,17,21,27H,7-8,13,16,18-20H2/t27-/m1/s1
InChIKeyFNYUKZIQSAXWAZ-HHHXNRCGSA-N
XLogP5.46
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate?
The IUPAC name of [4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate (CID 118738224) is [4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate.
What is the SMILES notation for [4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate?
The canonical SMILES for [4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate is O=C(COc1ccccc1)OCc1cc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)ccn1.
What is the InChIKey of [4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate?
The InChIKey is FNYUKZIQSAXWAZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29N3O5S/c34-28(19-36-24-9-3-1-4-10-24)33-16-8-7-13-27(33)26-21-39-30(32-26)22-14-15-31-23(17-22)18-38-29(35)20-37-25-11-5-2-6-12-25/h1-6,9-12,14-15,17,21,27H,7-8,13,16,18-20H2/t27-/m1/s1.
What are the key properties of [4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate?
[4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate has a molecular weight of 543.65 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl 2-phenoxyacetate is sourced from PubChem (CID 118738224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).