1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

C15H18N4O3S3 — CID 2471499

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nncs3)CC2)cc1
InChIInChI=1S/C15H18N4O3S3/c1-12-2-4-13(5-3-12)25(21,22)19-8-6-18(7-9-19)14(20)10-23-15-17-16-11-24-15/h2-5,11H,6-10H2,1H3
InChIKeySLEFIMSHCAHECW-UHFFFAOYSA-N
MW398.54 g/mol
LogP1.47
Rot. Bonds5

About 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 2471499) has the molecular formula C15H18N4O3S3 and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID2471499
Molecular FormulaC15H18N4O3S3
Molecular Weight398.54 g/mol
Exact Mass398.05
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nncs3)CC2)cc1
InChIInChI=1S/C15H18N4O3S3/c1-12-2-4-13(5-3-12)25(21,22)19-8-6-18(7-9-19)14(20)10-23-15-17-16-11-24-15/h2-5,11H,6-10H2,1H3
InChIKeySLEFIMSHCAHECW-UHFFFAOYSA-N
XLogP1.47
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 42976752
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55821892
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508154
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8922837
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 2471499) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nncs3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is SLEFIMSHCAHECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S3/c1-12-2-4-13(5-3-12)25(21,22)19-8-6-18(7-9-19)14(20)10-23-15-17-16-11-24-15/h2-5,11H,6-10H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 398.54 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 2471499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).