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

C22H27BrN4O2S — CID 142152033

IUPAC12-(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
SMILESO=C1CN(Sc2ccc(Br)cc2)CC2OCCCN(Cc3ccncc3)CCCN12
InChIInChI=1S/C22H27BrN4O2S/c23-19-3-5-20(6-4-19)30-26-16-21(28)27-13-1-11-25(12-2-14-29-22(27)17-26)15-18-7-9-24-10-8-18/h3-10,22H,1-2,11-17H2
InChIKeyCZKIPUWQYMGLBE-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.63
Rot. Bonds4

About 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

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 (PubChem CID 142152033) has the molecular formula C22H27BrN4O2S and a molecular weight of 491.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID142152033
Molecular FormulaC22H27BrN4O2S
Molecular Weight491.46 g/mol
Exact Mass490.10
IUPAC Name12-(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
SMILESO=C1CN(Sc2ccc(Br)cc2)CC2OCCCN(Cc3ccncc3)CCCN12
InChIInChI=1S/C22H27BrN4O2S/c23-19-3-5-20(6-4-19)30-26-16-21(28)27-13-1-11-25(12-2-14-29-22(27)17-26)15-18-7-9-24-10-8-18/h3-10,22H,1-2,11-17H2
InChIKeyCZKIPUWQYMGLBE-UHFFFAOYSA-N
XLogP3.63
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-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
1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one
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(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 52988481
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
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1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
(3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 98819570
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine
CID 80690340
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CN(Sc2ccc(Br)cc2)CC2OCCCN(Cc3ccncc3)CCCN12.
What is the InChIKey of 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?
The InChIKey is CZKIPUWQYMGLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2S/c23-19-3-5-20(6-4-19)30-26-16-21(28)27-13-1-11-25(12-2-14-29-22(27)17-26)15-18-7-9-24-10-8-18/h3-10,22H,1-2,11-17H2.
What are the key properties of 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?
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 has a molecular weight of 491.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142152033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).