2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C20H20N6O4S — CID 649982

IUPAC2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C20H20N6O4S/c1-14(27)15-4-6-16(7-5-15)26-20(21-22-23-26)31-13-18(28)24-8-10-25(11-9-24)19(29)17-3-2-12-30-17/h2-7,12H,8-11,13H2,1H3
InChIKeyHTNVJMMMLUOUPJ-UHFFFAOYSA-N
MW440.49 g/mol
LogP1.53
Rot. Bonds6

About 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 649982) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID649982
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC Name2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C20H20N6O4S/c1-14(27)15-4-6-16(7-5-15)26-20(21-22-23-26)31-13-18(28)24-8-10-25(11-9-24)19(29)17-3-2-12-30-17/h2-7,12H,8-11,13H2,1H3
InChIKeyHTNVJMMMLUOUPJ-UHFFFAOYSA-N
XLogP1.53
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 649982) is 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is CC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is HTNVJMMMLUOUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-14(27)15-4-6-16(7-5-15)26-20(21-22-23-26)31-13-18(28)24-8-10-25(11-9-24)19(29)17-3-2-12-30-17/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 440.49 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 649982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).