1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one

C17H22N4OS — CID 133316261

IUPAC1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one
SMILESCc1nsc(N2CCN(C(=O)CCCc3ccccc3)CC2)n1
InChIInChI=1S/C17H22N4OS/c1-14-18-17(23-19-14)21-12-10-20(11-13-21)16(22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3
InChIKeyZRJGBIIXOQTXTQ-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.52
Rot. Bonds5

About 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one

1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one (PubChem CID 133316261) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one
PubChem CID133316261
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one
SMILESCc1nsc(N2CCN(C(=O)CCCc3ccccc3)CC2)n1
InChIInChI=1S/C17H22N4OS/c1-14-18-17(23-19-14)21-12-10-20(11-13-21)16(22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3
InChIKeyZRJGBIIXOQTXTQ-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 150799132
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-pyridin-2-ylbutan-1-one
CID 126788600
4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one
CID 133371959
ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate
CID 3933827
4-amino-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 120565804
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-phenylethanone
CID 133332976
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanone
CID 133328044
1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 45284165
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126792760
(2-hydroxyphenyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 71980627
2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 146092856

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one (CID 133316261) is 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one is Cc1nsc(N2CCN(C(=O)CCCc3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one?
The InChIKey is ZRJGBIIXOQTXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-14-18-17(23-19-14)21-12-10-20(11-13-21)16(22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3.
What are the key properties of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one?
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one has a molecular weight of 330.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 133316261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).