N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide

C15H21FN3O2S+ — CID 8709868

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCNC(=O)C1)NCCSCc1ccccc1F
InChIInChI=1S/C15H20FN3O2S/c16-13-4-2-1-3-12(13)11-22-8-6-18-15(21)10-19-7-5-17-14(20)9-19/h1-4H,5-11H2,(H,17,20)(H,18,21)/p+1
InChIKeyWZMOMVDCCBMNQS-UHFFFAOYSA-O
MW326.42 g/mol
LogP-0.81
Rot. Bonds7

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide (PubChem CID 8709868) has the molecular formula C15H21FN3O2S+ and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
PubChem CID8709868
Molecular FormulaC15H21FN3O2S+
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCNC(=O)C1)NCCSCc1ccccc1F
InChIInChI=1S/C15H20FN3O2S/c16-13-4-2-1-3-12(13)11-22-8-6-18-15(21)10-19-7-5-17-14(20)9-19/h1-4H,5-11H2,(H,17,20)(H,18,21)/p+1
InChIKeyWZMOMVDCCBMNQS-UHFFFAOYSA-O
XLogP-0.81
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide (CID 8709868) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCNC(=O)C1)NCCSCc1ccccc1F.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The InChIKey is WZMOMVDCCBMNQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20FN3O2S/c16-13-4-2-1-3-12(13)11-22-8-6-18-15(21)10-19-7-5-17-14(20)9-19/h1-4H,5-11H2,(H,17,20)(H,18,21)/p+1.
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide has a molecular weight of 326.42 g/mol, XLogP of -0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8709868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).