2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C21H22N4O2S2 — CID 3296609

IUPAC2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nsc(SCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-27-18-9-7-16(8-10-18)20-22-21(29-23-20)28-15-19(26)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyRRQJGUITGHZYOC-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.65
Rot. Bonds6

About 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3296609) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3296609
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nsc(SCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-27-18-9-7-16(8-10-18)20-22-21(29-23-20)28-15-19(26)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyRRQJGUITGHZYOC-UHFFFAOYSA-N
XLogP3.65
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 3296609) is 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is COc1ccc(-c2nsc(SCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is RRQJGUITGHZYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-27-18-9-7-16(8-10-18)20-22-21(29-23-20)28-15-19(26)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 426.57 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3296609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).