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

C18H23ClN4OS — CID 159613402

IUPAC6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one
SMILESCCC1(C)CCN(c2ncc(Sc3cccc(N)c3Cl)[nH]c2=O)CC1
InChIInChI=1S/C18H23ClN4OS/c1-3-18(2)7-9-23(10-8-18)16-17(24)22-14(11-21-16)25-13-6-4-5-12(20)15(13)19/h4-6,11H,3,7-10,20H2,1-2H3,(H,22,24)
InChIKeyFKKMHUJTSTYAIE-UHFFFAOYSA-N
MW378.93 g/mol
LogP4.17
Rot. Bonds4

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

6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one (PubChem CID 159613402) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is 6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one
PubChem CID159613402
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC Name6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one
SMILESCCC1(C)CCN(c2ncc(Sc3cccc(N)c3Cl)[nH]c2=O)CC1
InChIInChI=1S/C18H23ClN4OS/c1-3-18(2)7-9-23(10-8-18)16-17(24)22-14(11-21-16)25-13-6-4-5-12(20)15(13)19/h4-6,11H,3,7-10,20H2,1-2H3,(H,22,24)
InChIKeyFKKMHUJTSTYAIE-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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Related Compounds

US10308660, Example 8
CID 124150621
6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one
CID 139509523
6-(3-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one
CID 139509588
N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide
CID 139525631
6-Amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 145209984
6-Amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one
CID 145210065
6-(3-amino-2-chlorophenyl)sulfanyl-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one
CID 156194425
2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde
CID 156711692
6-(3-amino-2-chlorophenyl)sulfanyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one
CID 156711736
6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one;ethane
CID 156711753
6-(3-Amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one
CID 166582784
6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one
CID 156711754

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one?
The IUPAC name of 6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one (CID 159613402) is 6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one.
What is the SMILES notation for 6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one?
The canonical SMILES for 6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one is CCC1(C)CCN(c2ncc(Sc3cccc(N)c3Cl)[nH]c2=O)CC1.
What is the InChIKey of 6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one?
The InChIKey is FKKMHUJTSTYAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-3-18(2)7-9-23(10-8-18)16-17(24)22-14(11-21-16)25-13-6-4-5-12(20)15(13)19/h4-6,11H,3,7-10,20H2,1-2H3,(H,22,24).
What are the key properties of 6-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one?
6-(3-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-(3-amino-2-chlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-1H-pyrazin-2-one is sourced from PubChem (CID 159613402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).