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

C18H21ClN4O2S — CID 156711736

IUPAC6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one
SMILESNc1cccc(Sc2cnc(N3CCC4(CCOC4)CC3)c(=O)[nH]2)c1Cl
InChIInChI=1S/C18H21ClN4O2S/c19-15-12(20)2-1-3-13(15)26-14-10-21-16(17(24)22-14)23-7-4-18(5-8-23)6-9-25-11-18/h1-3,10H,4-9,11,20H2,(H,22,24)
InChIKeyDXSIFWCVSDVETM-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.16
Rot. Bonds3

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

6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one (PubChem CID 156711736) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one
PubChem CID156711736
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one
SMILESNc1cccc(Sc2cnc(N3CCC4(CCOC4)CC3)c(=O)[nH]2)c1Cl
InChIInChI=1S/C18H21ClN4O2S/c19-15-12(20)2-1-3-13(15)26-14-10-21-16(17(24)22-14)23-7-4-18(5-8-23)6-9-25-11-18/h1-3,10H,4-9,11,20H2,(H,22,24)
InChIKeyDXSIFWCVSDVETM-UHFFFAOYSA-N
XLogP3.16
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one?
The IUPAC name of 6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one (CID 156711736) is 6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one.
What is the SMILES notation for 6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one?
The canonical SMILES for 6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one is Nc1cccc(Sc2cnc(N3CCC4(CCOC4)CC3)c(=O)[nH]2)c1Cl.
What is the InChIKey of 6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one?
The InChIKey is DXSIFWCVSDVETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c19-15-12(20)2-1-3-13(15)26-14-10-21-16(17(24)22-14)23-7-4-18(5-8-23)6-9-25-11-18/h1-3,10H,4-9,11,20H2,(H,22,24).
What are the key properties of 6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one?
6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one has a molecular weight of 392.91 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one is sourced from PubChem (CID 156711736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).