3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one

C21H24Cl2N4OS — CID 139509539

IUPAC3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one
SMILESCn1c(Sc2cccc(Cl)c2Cl)cnc(N2CCC3(CC2)CC2CC2C3N)c1=O
InChIInChI=1S/C21H24Cl2N4OS/c1-26-16(29-15-4-2-3-14(22)17(15)23)11-25-19(20(26)28)27-7-5-21(6-8-27)10-12-9-13(12)18(21)24/h2-4,11-13,18H,5-10,24H2,1H3
InChIKeySYWOGGKKFGSXNS-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.19
Rot. Bonds3

About 3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one

3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one (PubChem CID 139509539) has the molecular formula C21H24Cl2N4OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one
PubChem CID139509539
Molecular FormulaC21H24Cl2N4OS
Molecular Weight451.42 g/mol
Exact Mass450.10
IUPAC Name3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one
SMILESCn1c(Sc2cccc(Cl)c2Cl)cnc(N2CCC3(CC2)CC2CC2C3N)c1=O
InChIInChI=1S/C21H24Cl2N4OS/c1-26-16(29-15-4-2-3-14(22)17(15)23)11-25-19(20(26)28)27-7-5-21(6-8-27)10-12-9-13(12)18(21)24/h2-4,11-13,18H,5-10,24H2,1H3
InChIKeySYWOGGKKFGSXNS-UHFFFAOYSA-N
XLogP4.19
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one
CID 139509543
(3S,4S)-8-[5-(2,3-dichlorophenyl)sulfanylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257203
3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-tert-butyl-1H-pyrazin-2-one
CID 139525638
3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carboxamide
CID 154662934
5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile
CID 158143806
3-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
CID 139509479
(1S)-1'-[2-(2,3-dichlorophenyl)sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 169100493
(1R)-1'-[8-(2,3-dichlorophenyl)sulfanyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 167047994
3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one
CID 161252551
6-(2-amino-6-azaspiro[2.5]octan-6-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165297
1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine
CID 145442767
8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-a]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743732

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one?
The IUPAC name of 3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one (CID 139509539) is 3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one.
What is the SMILES notation for 3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one?
The canonical SMILES for 3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one is Cn1c(Sc2cccc(Cl)c2Cl)cnc(N2CCC3(CC2)CC2CC2C3N)c1=O.
What is the InChIKey of 3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one?
The InChIKey is SYWOGGKKFGSXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4OS/c1-26-16(29-15-4-2-3-14(22)17(15)23)11-25-19(20(26)28)27-7-5-21(6-8-27)10-12-9-13(12)18(21)24/h2-4,11-13,18H,5-10,24H2,1H3.
What are the key properties of 3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one?
3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one has a molecular weight of 451.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one is sourced from PubChem (CID 139509539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).