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

C22H25BrN4O2S — CID 142152034

IUPAC7-(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
SMILESO=C1CN(Sc2ccc(Br)cc2)CC2OC3(CCN(Cc4ccncc4)CC3)CN12
InChIInChI=1S/C22H25BrN4O2S/c23-18-1-3-19(4-2-18)30-26-14-20(28)27-16-22(29-21(27)15-26)7-11-25(12-8-22)13-17-5-9-24-10-6-17/h1-6,9-10,21H,7-8,11-16H2
InChIKeyVWBQEBQWUGGVBH-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.39
Rot. Bonds4

About 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

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 (PubChem CID 142152034) has the molecular formula C22H25BrN4O2S and a molecular weight of 489.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID142152034
Molecular FormulaC22H25BrN4O2S
Molecular Weight489.44 g/mol
Exact Mass488.09
IUPAC Name7-(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
SMILESO=C1CN(Sc2ccc(Br)cc2)CC2OC3(CCN(Cc4ccncc4)CC3)CN12
InChIInChI=1S/C22H25BrN4O2S/c23-18-1-3-19(4-2-18)30-26-14-20(28)27-16-22(29-21(27)15-26)7-11-25(12-8-22)13-17-5-9-24-10-6-17/h1-6,9-10,21H,7-8,11-16H2
InChIKeyVWBQEBQWUGGVBH-UHFFFAOYSA-N
XLogP3.39
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
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-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 142152046
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
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
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
[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methanamine
CID 118760264
N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide
CID 124895675
3-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 103729349
3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)azetidin-3-ol
CID 126838899
N-[[(5R,7R)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-carboxamide
CID 97476450
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815
(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 52988481

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CN(Sc2ccc(Br)cc2)CC2OC3(CCN(Cc4ccncc4)CC3)CN12.
What is the InChIKey of 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?
The InChIKey is VWBQEBQWUGGVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2S/c23-18-1-3-19(4-2-18)30-26-14-20(28)27-16-22(29-21(27)15-26)7-11-25(12-8-22)13-17-5-9-24-10-6-17/h1-6,9-10,21H,7-8,11-16H2.
What are the key properties of 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?
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 has a molecular weight of 489.44 g/mol, XLogP of 3.39, 4 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-ylmethyl)spiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 142152034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).