2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide

C14H20N8OS — CID 72853811

IUPAC2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)NCCSc1cn[nH]n1
InChIInChI=1S/C14H20N8OS/c23-12(15-4-9-24-13-10-18-20-19-13)11-21-5-7-22(8-6-21)14-16-2-1-3-17-14/h1-3,10H,4-9,11H2,(H,15,23)(H,18,19,20)
InChIKeyCPNWVMKZIKSNFQ-UHFFFAOYSA-N
MW348.44 g/mol
LogP-0.37
Rot. Bonds7

About 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide

2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide (PubChem CID 72853811) has the molecular formula C14H20N8OS and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide
PubChem CID72853811
Molecular FormulaC14H20N8OS
Molecular Weight348.44 g/mol
Exact Mass348.15
IUPAC Name2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)NCCSc1cn[nH]n1
InChIInChI=1S/C14H20N8OS/c23-12(15-4-9-24-13-10-18-20-19-13)11-21-5-7-22(8-6-21)14-16-2-1-3-17-14/h1-3,10H,4-9,11H2,(H,15,23)(H,18,19,20)
InChIKeyCPNWVMKZIKSNFQ-UHFFFAOYSA-N
XLogP-0.37
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide (CID 72853811) is 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide is O=C(CN1CCN(c2ncccn2)CC1)NCCSc1cn[nH]n1.
What is the InChIKey of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide?
The InChIKey is CPNWVMKZIKSNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8OS/c23-12(15-4-9-24-13-10-18-20-19-13)11-21-5-7-22(8-6-21)14-16-2-1-3-17-14/h1-3,10H,4-9,11H2,(H,15,23)(H,18,19,20).
What are the key properties of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide?
2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide has a molecular weight of 348.44 g/mol, XLogP of -0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 72853811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).