1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

C14H16N4O3S3 — CID 2649585

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nncs1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H16N4O3S3/c19-13(10-22-14-16-15-11-23-14)17-6-8-18(9-7-17)24(20,21)12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyQPTGSYMLHGSNLJ-UHFFFAOYSA-N
MW384.51 g/mol
LogP1.16
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 2649585) has the molecular formula C14H16N4O3S3 and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID2649585
Molecular FormulaC14H16N4O3S3
Molecular Weight384.51 g/mol
Exact Mass384.04
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nncs1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H16N4O3S3/c19-13(10-22-14-16-15-11-23-14)17-6-8-18(9-7-17)24(20,21)12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyQPTGSYMLHGSNLJ-UHFFFAOYSA-N
XLogP1.16
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 2649585) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is O=C(CSc1nncs1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is QPTGSYMLHGSNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S3/c19-13(10-22-14-16-15-11-23-14)17-6-8-18(9-7-17)24(20,21)12-4-2-1-3-5-12/h1-5,11H,6-10H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 384.51 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 2649585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).