6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane

C21H29ClN4OS — CID 156711753

IUPAC6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane
SMILESCC.Nc1c(Cl)cccc1Sc1cnc(N2CCC3(CCCC3)CC2)c(=O)[nH]1
InChIInChI=1S/C19H23ClN4OS.C2H6/c20-13-4-3-5-14(16(13)21)26-15-12-22-17(18(25)23-15)24-10-8-19(9-11-24)6-1-2-7-19;1-2/h3-5,12H,1-2,6-11,21H2,(H,23,25);1-2H3
InChIKeyRKPLVHWHXZDMQI-UHFFFAOYSA-N
MW421.01 g/mol
LogP5.34
Rot. Bonds3

About 6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane

6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane (PubChem CID 156711753) has the molecular formula C21H29ClN4OS and a molecular weight of 421.01 g/mol. Its IUPAC name is 6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane.

Molecular Properties

Compound Name6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane
PubChem CID156711753
Molecular FormulaC21H29ClN4OS
Molecular Weight421.01 g/mol
Exact Mass420.18
IUPAC Name6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane
SMILESCC.Nc1c(Cl)cccc1Sc1cnc(N2CCC3(CCCC3)CC2)c(=O)[nH]1
InChIInChI=1S/C19H23ClN4OS.C2H6/c20-13-4-3-5-14(16(13)21)26-15-12-22-17(18(25)23-15)24-10-8-19(9-11-24)6-1-2-7-19;1-2/h3-5,12H,1-2,6-11,21H2,(H,23,25);1-2H3
InChIKeyRKPLVHWHXZDMQI-UHFFFAOYSA-N
XLogP5.34
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.01
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane?
The IUPAC name of 6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane (CID 156711753) is 6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane.
What is the SMILES notation for 6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane?
The canonical SMILES for 6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane is CC.Nc1c(Cl)cccc1Sc1cnc(N2CCC3(CCCC3)CC2)c(=O)[nH]1.
What is the InChIKey of 6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane?
The InChIKey is RKPLVHWHXZDMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4OS.C2H6/c20-13-4-3-5-14(16(13)21)26-15-12-22-17(18(25)23-15)24-10-8-19(9-11-24)6-1-2-7-19;1-2/h3-5,12H,1-2,6-11,21H2,(H,23,25);1-2H3.
What are the key properties of 6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane?
6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane has a molecular weight of 421.01 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane is sourced from PubChem (CID 156711753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).