6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one

C18H23ClN4OS — CID 158326486

IUPAC6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one
SMILESCCC1(C)CCN(c2ncc(Sc3cc(N)ccc3Cl)[nH]c2=O)CC1
InChIInChI=1S/C18H23ClN4OS/c1-3-18(2)6-8-23(9-7-18)16-17(24)22-15(11-21-16)25-14-10-12(20)4-5-13(14)19/h4-5,10-11H,3,6-9,20H2,1-2H3,(H,22,24)
InChIKeyZBQKEWWBJLGOHG-UHFFFAOYSA-N
MW378.93 g/mol
LogP4.17
Rot. Bonds4

About 6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one

6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one (PubChem CID 158326486) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is 6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one
PubChem CID158326486
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC Name6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one
SMILESCCC1(C)CCN(c2ncc(Sc3cc(N)ccc3Cl)[nH]c2=O)CC1
InChIInChI=1S/C18H23ClN4OS/c1-3-18(2)6-8-23(9-7-18)16-17(24)22-15(11-21-16)25-14-10-12(20)4-5-13(14)19/h4-5,10-11H,3,6-9,20H2,1-2H3,(H,22,24)
InChIKeyZBQKEWWBJLGOHG-UHFFFAOYSA-N
XLogP4.17
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 54.17
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-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one?
The IUPAC name of 6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one (CID 158326486) is 6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one.
What is the SMILES notation for 6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one?
The canonical SMILES for 6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one is CCC1(C)CCN(c2ncc(Sc3cc(N)ccc3Cl)[nH]c2=O)CC1.
What is the InChIKey of 6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one?
The InChIKey is ZBQKEWWBJLGOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-3-18(2)6-8-23(9-7-18)16-17(24)22-15(11-21-16)25-14-10-12(20)4-5-13(14)19/h4-5,10-11H,3,6-9,20H2,1-2H3,(H,22,24).
What are the key properties of 6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one?
6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one has a molecular weight of 378.93 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one is sourced from PubChem (CID 158326486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).