3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one

C17H20Cl2N4OS — CID 161222017

IUPAC3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
SMILESCCC1(N)CCN(c2ncc(Sc3cccc(Cl)c3Cl)[nH]c2=O)CC1
InChIInChI=1S/C17H20Cl2N4OS/c1-2-17(20)6-8-23(9-7-17)15-16(24)22-13(10-21-15)25-12-5-3-4-11(18)14(12)19/h3-5,10H,2,6-9,20H2,1H3,(H,22,24)
InChIKeyKQUYFMIWQKGVLP-UHFFFAOYSA-N
MW399.35 g/mol
LogP3.94
Rot. Bonds4

About 3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one

3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one (PubChem CID 161222017) has the molecular formula C17H20Cl2N4OS and a molecular weight of 399.35 g/mol. Its IUPAC name is 3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
PubChem CID161222017
Molecular FormulaC17H20Cl2N4OS
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
SMILESCCC1(N)CCN(c2ncc(Sc3cccc(Cl)c3Cl)[nH]c2=O)CC1
InChIInChI=1S/C17H20Cl2N4OS/c1-2-17(20)6-8-23(9-7-17)15-16(24)22-13(10-21-15)25-12-5-3-4-11(18)14(12)19/h3-5,10H,2,6-9,20H2,1H3,(H,22,24)
InChIKeyKQUYFMIWQKGVLP-UHFFFAOYSA-N
XLogP3.94
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The IUPAC name of 3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one (CID 161222017) is 3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one.
What is the SMILES notation for 3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The canonical SMILES for 3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one is CCC1(N)CCN(c2ncc(Sc3cccc(Cl)c3Cl)[nH]c2=O)CC1.
What is the InChIKey of 3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The InChIKey is KQUYFMIWQKGVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4OS/c1-2-17(20)6-8-23(9-7-17)15-16(24)22-13(10-21-15)25-12-5-3-4-11(18)14(12)19/h3-5,10H,2,6-9,20H2,1H3,(H,22,24).
What are the key properties of 3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one has a molecular weight of 399.35 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-4-ethylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one is sourced from PubChem (CID 161222017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).