3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one

C20H23Cl2N3OS — CID 161252551

IUPAC3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one
SMILESC[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)c(=O)[nH]1)CC2
InChIInChI=1S/C20H23Cl2N3OS/c1-13-4-3-7-20(13)8-10-25(11-9-20)16-12-23-19(18(26)24-16)27-15-6-2-5-14(21)17(15)22/h2,5-6,12-13H,3-4,7-11H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyVBLNZXNEJDNIIO-CYBMUJFWSA-N
MW424.40 g/mol
LogP5.63
Rot. Bonds3

About 3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one

3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one (PubChem CID 161252551) has the molecular formula C20H23Cl2N3OS and a molecular weight of 424.40 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one
PubChem CID161252551
Molecular FormulaC20H23Cl2N3OS
Molecular Weight424.40 g/mol
Exact Mass423.09
IUPAC Name3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one
SMILESC[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)c(=O)[nH]1)CC2
InChIInChI=1S/C20H23Cl2N3OS/c1-13-4-3-7-20(13)8-10-25(11-9-20)16-12-23-19(18(26)24-16)27-15-6-2-5-14(21)17(15)22/h2,5-6,12-13H,3-4,7-11H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyVBLNZXNEJDNIIO-CYBMUJFWSA-N
XLogP5.63
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-a]pyrazin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 164743569
(4R)-8-[6-(aminomethyl)-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 134182847
3-(2,3-dichlorophenyl)sulfanyl-6-[(7S)-7-methyl-2-azaspiro[3.3]heptan-2-yl]pyrazin-2-amine
CID 134401671
(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane
CID 159089252
3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-amine
CID 134401654
3-[(5-chloro-2-fluoro-4-pyridinyl)sulfanyl]-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-amine
CID 135225757
(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]-8-azaspiro[4.5]decan-4-amine;N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 160854454
(3R,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.5]nonan-3-amine
CID 126480853
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
(4R)-8-[6-(2,3-dichlorophenyl)sulfanylpyrido[2,3-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 146485729
(4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
CID 135194191
N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 155408810

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one?
The IUPAC name of 3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one (CID 161252551) is 3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one?
The canonical SMILES for 3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one is C[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)c(=O)[nH]1)CC2.
What is the InChIKey of 3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one?
The InChIKey is VBLNZXNEJDNIIO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23Cl2N3OS/c1-13-4-3-7-20(13)8-10-25(11-9-20)16-12-23-19(18(26)24-16)27-15-6-2-5-14(21)17(15)22/h2,5-6,12-13H,3-4,7-11H2,1H3,(H,24,26)/t13-/m1/s1.
What are the key properties of 3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one?
3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one has a molecular weight of 424.40 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one is sourced from PubChem (CID 161252551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).