1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C16H20N4OS2 — CID 851621

IUPAC1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H20N4OS2/c1-13-17-18-16(23-13)22-12-15(21)20-9-7-19(8-10-20)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3
InChIKeyZCIACTPHPLTSRM-UHFFFAOYSA-N
MW348.50 g/mol
LogP2.28
Rot. Bonds5

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

1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 851621) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID851621
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H20N4OS2/c1-13-17-18-16(23-13)22-12-15(21)20-9-7-19(8-10-20)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3
InChIKeyZCIACTPHPLTSRM-UHFFFAOYSA-N
XLogP2.28
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 851621) is 1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is ZCIACTPHPLTSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-13-17-18-16(23-13)22-12-15(21)20-9-7-19(8-10-20)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 348.50 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 851621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).