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

C17H22N4OS — CID 142080060

IUPAC2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one
SMILESCCC(C)C(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C17H22N4OS/c1-3-13(2)16(22)20-9-11-21(12-10-20)17-18-15(19-23-17)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3
InChIKeyZSPPPDLYXRQELO-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.90
Rot. Bonds4

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

2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one (PubChem CID 142080060) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one
PubChem CID142080060
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one
SMILESCCC(C)C(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C17H22N4OS/c1-3-13(2)16(22)20-9-11-21(12-10-20)17-18-15(19-23-17)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3
InChIKeyZSPPPDLYXRQELO-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanone
CID 133317995
2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 6733956
2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid
CID 69297209
2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanol
CID 102284424
(3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133329934
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-3-phenyl-1,2,4-thiadiazole
CID 133310556
N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 68778002
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11552354
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-quinolin-2-ylpiperazine-1-carboxamide
CID 68777281
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 15979119
2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanesulfonamide
CID 133484684

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one (CID 142080060) is 2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one is CCC(C)C(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of 2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one?
The InChIKey is ZSPPPDLYXRQELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-13(2)16(22)20-9-11-21(12-10-20)17-18-15(19-23-17)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one?
2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one has a molecular weight of 330.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 142080060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).