3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole

C16H22N4S — CID 133328698

IUPAC3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCN(Cc3cccc(C)c3)CC2)n1
InChIInChI=1S/C16H22N4S/c1-3-15-17-16(21-18-15)20-9-7-19(8-10-20)12-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyMKPHJLQUHLSCEK-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.73
Rot. Bonds4

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

3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 133328698) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID133328698
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCN(Cc3cccc(C)c3)CC2)n1
InChIInChI=1S/C16H22N4S/c1-3-15-17-16(21-18-15)20-9-7-19(8-10-20)12-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyMKPHJLQUHLSCEK-UHFFFAOYSA-N
XLogP2.73
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-benzylpiperazin-1-yl)-3-(2-methoxyethyl)-1,2,4-thiadiazole
CID 133352051
3-ethyl-5-(4-propylpiperazin-1-yl)-1,2,4-thiadiazole
CID 90141837
3-(methoxymethyl)-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 171335535
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole
CID 3598263
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-phenylethanone
CID 133332976
3-ethyl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-thiadiazole
CID 133358660
4-methoxy-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 154575770
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
1-[(3-methylphenyl)methyl]-4-(2-methylpropyl)piperazine
CID 45366485
3-ethyl-5-[4-(3-fluoropropyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 126817237
3-ethyl-5-(4-pyridazin-3-ylpiperazin-1-yl)-1,2,4-thiadiazole
CID 166199012

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 133328698) is 3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCN(Cc3cccc(C)c3)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is MKPHJLQUHLSCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-3-15-17-16(21-18-15)20-9-7-19(8-10-20)12-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of 3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 302.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133328698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).