2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine

C16H23N5S — CID 811231

IUPAC2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine
SMILESCc1ccc(Cc2nsc(N3CCN(CCN)CC3)n2)cc1
InChIInChI=1S/C16H23N5S/c1-13-2-4-14(5-3-13)12-15-18-16(22-19-15)21-10-8-20(7-6-17)9-11-21/h2-5H,6-12,17H2,1H3
InChIKeyQKXYFPTXAVZZDW-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.52
Rot. Bonds5

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

2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine (PubChem CID 811231) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine
PubChem CID811231
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine
SMILESCc1ccc(Cc2nsc(N3CCN(CCN)CC3)n2)cc1
InChIInChI=1S/C16H23N5S/c1-13-2-4-14(5-3-13)12-15-18-16(22-19-15)21-10-8-20(7-6-17)9-11-21/h2-5H,6-12,17H2,1H3
InChIKeyQKXYFPTXAVZZDW-UHFFFAOYSA-N
XLogP1.52
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine (CID 811231) is 2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine is Cc1ccc(Cc2nsc(N3CCN(CCN)CC3)n2)cc1.
What is the InChIKey of 2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine?
The InChIKey is QKXYFPTXAVZZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-13-2-4-14(5-3-13)12-15-18-16(22-19-15)21-10-8-20(7-6-17)9-11-21/h2-5H,6-12,17H2,1H3.
What are the key properties of 2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine?
2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine has a molecular weight of 317.46 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 811231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).