4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid

C14H15ClN4O2S — CID 91120942

IUPAC4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid
SMILESO=C(S)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C14H15ClN4O2S/c15-11-3-1-2-10(8-11)13-16-12(17-21-13)9-18-4-6-19(7-5-18)14(20)22/h1-3,8H,4-7,9H2,(H,20,22)
InChIKeyBRQVYDCGUBYERU-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.56
Rot. Bonds3

About 4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid

4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid (PubChem CID 91120942) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid
PubChem CID91120942
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC Name4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid
SMILESO=C(S)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C14H15ClN4O2S/c15-11-3-1-2-10(8-11)13-16-12(17-21-13)9-18-4-6-19(7-5-18)14(20)22/h1-3,8H,4-7,9H2,(H,20,22)
InChIKeyBRQVYDCGUBYERU-UHFFFAOYSA-N
XLogP2.56
TPSA62.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 42692089
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42692102
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 50755658
(2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92903005
5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692236
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10087118
5-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692237
ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 159893934
[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 46099889
4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid
CID 141086189
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
3-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one
CID 53210082

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid?
The IUPAC name of 4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid (CID 91120942) is 4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid is O=C(S)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid?
The InChIKey is BRQVYDCGUBYERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/c15-11-3-1-2-10(8-11)13-16-12(17-21-13)9-18-4-6-19(7-5-18)14(20)22/h1-3,8H,4-7,9H2,(H,20,22).
What are the key properties of 4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid?
4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid has a molecular weight of 338.82 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid is sourced from PubChem (CID 91120942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).