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

C17H22ClN5OS — CID 139509523

IUPAC6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one
SMILESCC1(CN)CCN(c2ncc(Sc3cc(N)ccc3Cl)[nH]c2=O)CC1
InChIInChI=1S/C17H22ClN5OS/c1-17(10-19)4-6-23(7-5-17)15-16(24)22-14(9-21-15)25-13-8-11(20)2-3-12(13)18/h2-3,8-9H,4-7,10,19-20H2,1H3,(H,22,24)
InChIKeyPNLMLGLYVFMTEO-UHFFFAOYSA-N
MW379.92 g/mol
LogP2.72
Rot. Bonds4

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

6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one (PubChem CID 139509523) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is 6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one
PubChem CID139509523
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC Name6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one
SMILESCC1(CN)CCN(c2ncc(Sc3cc(N)ccc3Cl)[nH]c2=O)CC1
InChIInChI=1S/C17H22ClN5OS/c1-17(10-19)4-6-23(7-5-17)15-16(24)22-14(9-21-15)25-13-8-11(20)2-3-12(13)18/h2-3,8-9H,4-7,10,19-20H2,1H3,(H,22,24)
InChIKeyPNLMLGLYVFMTEO-UHFFFAOYSA-N
XLogP2.72
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 52.72
H-Bond Donors ≤ 53
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-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one?
The IUPAC name of 6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one (CID 139509523) is 6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one.
What is the SMILES notation for 6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one?
The canonical SMILES for 6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one is CC1(CN)CCN(c2ncc(Sc3cc(N)ccc3Cl)[nH]c2=O)CC1.
What is the InChIKey of 6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one?
The InChIKey is PNLMLGLYVFMTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-17(10-19)4-6-23(7-5-17)15-16(24)22-14(9-21-15)25-13-8-11(20)2-3-12(13)18/h2-3,8-9H,4-7,10,19-20H2,1H3,(H,22,24).
What are the key properties of 6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one?
6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one has a molecular weight of 379.92 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-2-chlorophenyl)sulfanyl-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazin-2-one is sourced from PubChem (CID 139509523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).