1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H21N5O4S — CID 2516136

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H21N5O4S/c1-28-16-6-3-2-5-15(16)25-14-21-22-20(25)30-13-18(26)23-8-10-24(11-9-23)19(27)17-7-4-12-29-17/h2-7,12,14H,8-11,13H2,1H3
InChIKeyMVGFFTGYGMBLIS-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.95
Rot. Bonds6

About 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2516136) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2516136
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H21N5O4S/c1-28-16-6-3-2-5-15(16)25-14-21-22-20(25)30-13-18(26)23-8-10-24(11-9-23)19(27)17-7-4-12-29-17/h2-7,12,14H,8-11,13H2,1H3
InChIKeyMVGFFTGYGMBLIS-UHFFFAOYSA-N
XLogP1.95
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2516136) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MVGFFTGYGMBLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-28-16-6-3-2-5-15(16)25-14-21-22-20(25)30-13-18(26)23-8-10-24(11-9-23)19(27)17-7-4-12-29-17/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 427.49 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2516136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).