1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone

C23H22N2O4S — CID 25121982

IUPAC1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C23H22N2O4S/c26-22(13-27-17-6-2-1-3-7-17)25-11-5-4-8-19(25)23-24-18(14-30-23)16-9-10-20-21(12-16)29-15-28-20/h1-3,6-7,9-10,12,14,19H,4-5,8,11,13,15H2/t19-/m1/s1
InChIKeyVXSBWVSQPKPQMR-LJQANCHMSA-N
MW422.51 g/mol
LogP4.67
Rot. Bonds5

About 1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 25121982) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID25121982
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C23H22N2O4S/c26-22(13-27-17-6-2-1-3-7-17)25-11-5-4-8-19(25)23-24-18(14-30-23)16-9-10-20-21(12-16)29-15-28-20/h1-3,6-7,9-10,12,14,19H,4-5,8,11,13,15H2/t19-/m1/s1
InChIKeyVXSBWVSQPKPQMR-LJQANCHMSA-N
XLogP4.67
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone (CID 25121982) is 1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of 1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is VXSBWVSQPKPQMR-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-22(13-27-17-6-2-1-3-7-17)25-11-5-4-8-19(25)23-24-18(14-30-23)16-9-10-20-21(12-16)29-15-28-20/h1-3,6-7,9-10,12,14,19H,4-5,8,11,13,15H2/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 422.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 25121982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).