ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C18H22N4O3S2 — CID 3239257

IUPACethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(-c3cccc(C)c3)ns2)CC1
InChIInChI=1S/C18H22N4O3S2/c1-3-25-18(24)22-9-7-21(8-10-22)15(23)12-26-17-19-16(20-27-17)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyFXOCBFZYIVWADU-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.91
Rot. Bonds5

About ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 3239257) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID3239257
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Nameethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(-c3cccc(C)c3)ns2)CC1
InChIInChI=1S/C18H22N4O3S2/c1-3-25-18(24)22-9-7-21(8-10-22)15(23)12-26-17-19-16(20-27-17)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyFXOCBFZYIVWADU-UHFFFAOYSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 4141935
N-(4-methylphenyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 4569596
N-cyclohexyl-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 5175659
ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate
CID 50750328
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
ethyl 4-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 2155793
ethyl 4-[2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
CID 4153815
ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 16800716
N-(3,4-dimethoxyphenyl)-2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 7119341
ethyl 4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 55348247
ethyl 4-[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 9363783
ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
CID 42760340

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 3239257) is ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nc(-c3cccc(C)c3)ns2)CC1.
What is the InChIKey of ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is FXOCBFZYIVWADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-3-25-18(24)22-9-7-21(8-10-22)15(23)12-26-17-19-16(20-27-17)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3239257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).