6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one

C17H22ClN5OS — CID 166582784

IUPAC6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one
SMILESCC1(CN)CCN(n2c(Sc3cccc(N)c3Cl)cncc2=O)CC1
InChIInChI=1S/C17H22ClN5OS/c1-17(11-19)5-7-22(8-6-17)23-14(24)9-21-10-15(23)25-13-4-2-3-12(20)16(13)18/h2-4,9-10H,5-8,11,19-20H2,1H3
InChIKeyNTZBVXKDMCOLAE-UHFFFAOYSA-N
MW379.92 g/mol
LogP2.33
Rot. Bonds4

About 6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one

6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one (PubChem CID 166582784) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is 6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one.

Molecular Properties

Compound Name6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one
PubChem CID166582784
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC Name6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one
SMILESCC1(CN)CCN(n2c(Sc3cccc(N)c3Cl)cncc2=O)CC1
InChIInChI=1S/C17H22ClN5OS/c1-17(11-19)5-7-22(8-6-17)23-14(24)9-21-10-15(23)25-13-4-2-3-12(20)16(13)18/h2-4,9-10H,5-8,11,19-20H2,1H3
InChIKeyNTZBVXKDMCOLAE-UHFFFAOYSA-N
XLogP2.33
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one?
The IUPAC name of 6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one (CID 166582784) is 6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one.
What is the SMILES notation for 6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one?
The canonical SMILES for 6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one is CC1(CN)CCN(n2c(Sc3cccc(N)c3Cl)cncc2=O)CC1.
What is the InChIKey of 6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one?
The InChIKey is NTZBVXKDMCOLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-17(11-19)5-7-22(8-6-17)23-14(24)9-21-10-15(23)25-13-4-2-3-12(20)16(13)18/h2-4,9-10H,5-8,11,19-20H2,1H3.
What are the key properties of 6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one?
6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one has a molecular weight of 379.92 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2-chlorophenyl)sulfanyl-1-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-one is sourced from PubChem (CID 166582784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).