7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

C21H23BrN4O2S — CID 142152046

IUPAC7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESO=C1CN(Sc2ccc(Br)cc2)CC2OC3(CCN(c4ccncc4)CC3)CN12
InChIInChI=1S/C21H23BrN4O2S/c22-16-1-3-18(4-2-16)29-25-13-19(27)26-15-21(28-20(26)14-25)7-11-24(12-8-21)17-5-9-23-10-6-17/h1-6,9-10,20H,7-8,11-15H2
InChIKeyYJUUEHKQDBQFGX-UHFFFAOYSA-N
MW475.41 g/mol
LogP3.39
Rot. Bonds3

About 7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 142152046) has the molecular formula C21H23BrN4O2S and a molecular weight of 475.41 g/mol. Its IUPAC name is 7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID142152046
Molecular FormulaC21H23BrN4O2S
Molecular Weight475.41 g/mol
Exact Mass474.07
IUPAC Name7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESO=C1CN(Sc2ccc(Br)cc2)CC2OC3(CCN(c4ccncc4)CC3)CN12
InChIInChI=1S/C21H23BrN4O2S/c22-16-1-3-18(4-2-16)29-25-13-19(27)26-15-21(28-20(26)14-25)7-11-24(12-8-21)17-5-9-23-10-6-17/h1-6,9-10,20H,7-8,11-15H2
InChIKeyYJUUEHKQDBQFGX-UHFFFAOYSA-N
XLogP3.39
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(4-bromophenyl)sulfanyl-1'-(pyridin-4-ylmethyl)spiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 142152034
7-[4-(methoxymethyl)phenyl]-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 10223172
12-(4-bromophenyl)sulfanyl-5-(pyridin-4-ylmethyl)-3,4,6,7,8,11,13,13a-octahydro-2H-pyrazino[2,1-b][1,3,7]oxadiazecin-10-one
CID 142152033
1'-(3-fluoro-4-pyridinyl)spiro[6,7,8,8a-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 70037773
6-(4-bromophenyl)-1-oxa-6-azaspiro[2.5]octane
CID 162742042
7-benzyl-1'-(4,5-dihydro-1,3-oxazol-2-yl)spiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 10292582
8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 142152051
4-pyrrolidin-1-ylpyridine
CID 158456628
1-(4-bromophenyl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 18357123
(2S,4R)-2-ethyl-9-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154568041
2-tert-butyl-7-pyridin-4-yl-2,7-diazaspiro[3.5]nonane
CID 59505317
4-(3,3-dimethylpyrrolidin-1-yl)pyridine
CID 67580177

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The IUPAC name of 7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (CID 142152046) is 7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.
What is the SMILES notation for 7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The canonical SMILES for 7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is O=C1CN(Sc2ccc(Br)cc2)CC2OC3(CCN(c4ccncc4)CC3)CN12.
What is the InChIKey of 7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is YJUUEHKQDBQFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2S/c22-16-1-3-18(4-2-16)29-25-13-19(27)26-15-21(28-20(26)14-25)7-11-24(12-8-21)17-5-9-23-10-6-17/h1-6,9-10,20H,7-8,11-15H2.
What are the key properties of 7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 475.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 142152046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).