ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate

C19H24N4O3S — CID 3933827

IUPACethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C19H24N4O3S/c1-2-26-18(25)9-8-17(24)22-10-12-23(13-11-22)19-20-16(21-27-19)14-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeyXQMFWCWKECHYLJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.12
Rot. Bonds7

About ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 3933827) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate
PubChem CID3933827
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Nameethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C19H24N4O3S/c1-2-26-18(25)9-8-17(24)22-10-12-23(13-11-22)19-20-16(21-27-19)14-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeyXQMFWCWKECHYLJ-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 3366251
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4984029
1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-phenylethanone
CID 133332976
1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 3965075
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
3-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 119893652
ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate
CID 42774187
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 150799132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate (CID 3933827) is ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is XQMFWCWKECHYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-2-26-18(25)9-8-17(24)22-10-12-23(13-11-22)19-20-16(21-27-19)14-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3.
What are the key properties of ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 388.49 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 3933827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).