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

C40H40N8O4S2 — CID 158248873

IUPAC2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cnccn2)n1.O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cnccn2)n1
InChIInChI=1S/2C20H20N4O2S/c2*25-19(13-26-15-6-2-1-3-7-15)24-11-5-4-8-18(24)17-14-27-20(23-17)16-12-21-9-10-22-16/h2*1-3,6-7,9-10,12,14,18H,4-5,8,11,13H2/t2*18-/m11/s1
InChIKeyGGLREZWGSPLYTO-BJRQBULFSA-N
MW760.95 g/mol
LogP7.47
Rot. Bonds10

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

2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone (PubChem CID 158248873) has the molecular formula C40H40N8O4S2 and a molecular weight of 760.95 g/mol. Its IUPAC name is 2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
PubChem CID158248873
Molecular FormulaC40H40N8O4S2
Molecular Weight760.95 g/mol
Exact Mass760.26
IUPAC Name2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cnccn2)n1.O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cnccn2)n1
InChIInChI=1S/2C20H20N4O2S/c2*25-19(13-26-15-6-2-1-3-7-15)24-11-5-4-8-18(24)17-14-27-20(23-17)16-12-21-9-10-22-16/h2*1-3,6-7,9-10,12,14,18H,4-5,8,11,13H2/t2*18-/m11/s1
InChIKeyGGLREZWGSPLYTO-BJRQBULFSA-N
XLogP7.47
TPSA136.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.95
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
CID 25117748
2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 158026554
N-[4-[4-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 67356960
2-phenoxy-1-[(2R)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837637
2-phenoxy-1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 68687362
1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 127246927
(2R)-1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 120537472
1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108079
1-[2-(1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenoxyethanone
CID 141173736
1-[(2R)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689661
1-[2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 110240399
1-[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 124941699

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone (CID 158248873) is 2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cnccn2)n1.O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cnccn2)n1.
What is the InChIKey of 2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone?
The InChIKey is GGLREZWGSPLYTO-BJRQBULFSA-N. The full InChI is InChI=1S/2C20H20N4O2S/c2*25-19(13-26-15-6-2-1-3-7-15)24-11-5-4-8-18(24)17-14-27-20(23-17)16-12-21-9-10-22-16/h2*1-3,6-7,9-10,12,14,18H,4-5,8,11,13H2/t2*18-/m11/s1.
What are the key properties of 2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone?
2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone has a molecular weight of 760.95 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 158248873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).