ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate

C20H25ClN4O3S — CID 42774187

IUPACethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1C
InChIInChI=1S/C20H25ClN4O3S/c1-3-28-19(27)9-8-18(26)25-11-10-24(13-14(25)2)20-22-17(23-29-20)12-15-4-6-16(21)7-5-15/h4-7,14H,3,8-13H2,1-2H3
InChIKeyGVZUAIWTXWCRNF-UHFFFAOYSA-N
MW436.97 g/mol
LogP3.16
Rot. Bonds7

About ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate (PubChem CID 42774187) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate
PubChem CID42774187
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Nameethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1C
InChIInChI=1S/C20H25ClN4O3S/c1-3-28-19(27)9-8-18(26)25-11-10-24(13-14(25)2)20-22-17(23-29-20)12-15-4-6-16(21)7-5-15/h4-7,14H,3,8-13H2,1-2H3
InChIKeyGVZUAIWTXWCRNF-UHFFFAOYSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate (CID 42774187) is ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1C.
What is the InChIKey of ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
The InChIKey is GVZUAIWTXWCRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-3-28-19(27)9-8-18(26)25-11-10-24(13-14(25)2)20-22-17(23-29-20)12-15-4-6-16(21)7-5-15/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate has a molecular weight of 436.97 g/mol, XLogP of 3.16, 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-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 42774187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).