[(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone

C19H17BrN4O2S — CID 144697950

IUPAC[(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone
SMILESO=C(c1ccsc1-c1ncccn1)N1CCC[C@@H](Oc2cc(Br)ccn2)C1
InChIInChI=1S/C19H17BrN4O2S/c20-13-4-8-21-16(11-13)26-14-3-1-9-24(12-14)19(25)15-5-10-27-17(15)18-22-6-2-7-23-18/h2,4-8,10-11,14H,1,3,9,12H2/t14-/m1/s1
InChIKeyIBZVFOUFMVIQLE-CQSZACIVSA-N
MW445.34 g/mol
LogP4.05
Rot. Bonds4

About [(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone

[(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone (PubChem CID 144697950) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is [(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone
PubChem CID144697950
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name[(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone
SMILESO=C(c1ccsc1-c1ncccn1)N1CCC[C@@H](Oc2cc(Br)ccn2)C1
InChIInChI=1S/C19H17BrN4O2S/c20-13-4-8-21-16(11-13)26-14-3-1-9-24(12-14)19(25)15-5-10-27-17(15)18-22-6-2-7-23-18/h2,4-8,10-11,14H,1,3,9,12H2/t14-/m1/s1
InChIKeyIBZVFOUFMVIQLE-CQSZACIVSA-N
XLogP4.05
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone with MolForge

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Related Compounds

(5-bromo-2-chlorophenyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257281
[(3R)-3-[(4-methoxy-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
CID 144697968
[3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone
CID 122516201
(3-bromophenyl)-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261282
2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile
CID 122516236
(4-bromophenyl)-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261283
sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol
CID 159811887
4-[1-(4-bromobenzoyl)piperidin-3-yl]oxypyridine-2-carboxamide
CID 122256718
(3-bromophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625432
[(3R)-3-[[4-(fluoromethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 144697983
[3-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 134503118
(2-pyrimidin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 134503210

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone?
The IUPAC name of [(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone (CID 144697950) is [(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone.
What is the SMILES notation for [(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone?
The canonical SMILES for [(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone is O=C(c1ccsc1-c1ncccn1)N1CCC[C@@H](Oc2cc(Br)ccn2)C1.
What is the InChIKey of [(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone?
The InChIKey is IBZVFOUFMVIQLE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c20-13-4-8-21-16(11-13)26-14-3-1-9-24(12-14)19(25)15-5-10-27-17(15)18-22-6-2-7-23-18/h2,4-8,10-11,14H,1,3,9,12H2/t14-/m1/s1.
What are the key properties of [(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone?
[(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone has a molecular weight of 445.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 144697950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).