N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide

C14H20ClN3OS — CID 2990459

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide
SMILESO=C(CN1CCNCC1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3OS/c15-12-1-3-13(4-2-12)20-10-7-17-14(19)11-18-8-5-16-6-9-18/h1-4,16H,5-11H2,(H,17,19)
InChIKeySHZBSUZYVKKBHO-UHFFFAOYSA-N
MW313.85 g/mol
LogP1.45
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide

N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide (PubChem CID 2990459) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide
PubChem CID2990459
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide
SMILESO=C(CN1CCNCC1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3OS/c15-12-1-3-13(4-2-12)20-10-7-17-14(19)11-18-8-5-16-6-9-18/h1-4,16H,5-11H2,(H,17,19)
InChIKeySHZBSUZYVKKBHO-UHFFFAOYSA-N
XLogP1.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide (CID 2990459) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide is O=C(CN1CCNCC1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide?
The InChIKey is SHZBSUZYVKKBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c15-12-1-3-13(4-2-12)20-10-7-17-14(19)11-18-8-5-16-6-9-18/h1-4,16H,5-11H2,(H,17,19).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide has a molecular weight of 313.85 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 2990459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).