1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone

C22H24N4O2S — CID 3965075

IUPAC1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)COc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C22H24N4O2S/c1-17-7-9-18(10-8-17)15-20-23-22(29-24-20)26-13-11-25(12-14-26)21(27)16-28-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3
InChIKeyWAODYBDMQYKHDF-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.16
Rot. Bonds6

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

1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 3965075) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID3965075
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)COc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C22H24N4O2S/c1-17-7-9-18(10-8-17)15-20-23-22(29-24-20)26-13-11-25(12-14-26)21(27)16-28-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3
InChIKeyWAODYBDMQYKHDF-UHFFFAOYSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 3617148
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 4675285
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-(4-fluorophenoxy)ethanone
CID 133333041
ethyl 4-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 3366251
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
N-(3-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4541596
3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 3902573
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3566550

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone (CID 3965075) is 1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone is Cc1ccc(Cc2nsc(N3CCN(C(=O)COc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is WAODYBDMQYKHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-17-7-9-18(10-8-17)15-20-23-22(29-24-20)26-13-11-25(12-14-26)21(27)16-28-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3.
What are the key properties of 1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 408.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 3965075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).