[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium

C16H23N4S+ — CID 7418733

IUPAC[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium
SMILESCc1ccc(Cc2nsc(N3CCC(C[NH3+])CC3)n2)cc1
InChIInChI=1S/C16H22N4S/c1-12-2-4-13(5-3-12)10-15-18-16(21-19-15)20-8-6-14(11-17)7-9-20/h2-5,14H,6-11,17H2,1H3/p+1
InChIKeyMGWRTXLUTOSFDZ-UHFFFAOYSA-O
MW303.45 g/mol
LogP1.90
Rot. Bonds4

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

[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium (PubChem CID 7418733) has the molecular formula C16H23N4S+ and a molecular weight of 303.45 g/mol. Its IUPAC name is [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium.

Molecular Properties

Compound Name[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium
PubChem CID7418733
Molecular FormulaC16H23N4S+
Molecular Weight303.45 g/mol
Exact Mass303.16
IUPAC Name[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium
SMILESCc1ccc(Cc2nsc(N3CCC(C[NH3+])CC3)n2)cc1
InChIInChI=1S/C16H22N4S/c1-12-2-4-13(5-3-12)10-15-18-16(21-19-15)20-8-6-14(11-17)7-9-20/h2-5,14H,6-11,17H2,1H3/p+1
InChIKeyMGWRTXLUTOSFDZ-UHFFFAOYSA-O
XLogP1.90
TPSA56.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Phenyl-(1,2,4)thiadiazol-5-yl)-piperazine
CID 2777760
5-(1-Azabicyclo[2.2.2]octan-3-yl)-3-benzyl-1,2,4-thiadiazole
CID 14763540
4-[(4-Methylphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 137651330
N-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 70975288
s-Triazine, 2-amino-4-butyl-6-(phenethylamino)-
CID 213572
3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine
CID 3920694
3-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-1,2,4-thiadiazol-5-amine
CID 8065271
5-(1,4-Diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3935860
N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 45941564
5-(4-Benzylpiperazin-1-yl)-3-propan-2-yl-1,2,4-thiadiazole
CID 72112191
N,N-dimethyl-3-[[methyl-[2-methyl-2-(4-methylphenyl)propyl]amino]methyl]-1,2,4-thiadiazol-5-amine
CID 91645942
3-[[[(1S)-1,2-diphenylethyl]amino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
CID 97224740

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium?
The IUPAC name of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium (CID 7418733) is [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium.
What is the SMILES notation for [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium?
The canonical SMILES for [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium is Cc1ccc(Cc2nsc(N3CCC(C[NH3+])CC3)n2)cc1.
What is the InChIKey of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium?
The InChIKey is MGWRTXLUTOSFDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4S/c1-12-2-4-13(5-3-12)10-15-18-16(21-19-15)20-8-6-14(11-17)7-9-20/h2-5,14H,6-11,17H2,1H3/p+1.
What are the key properties of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium?
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium has a molecular weight of 303.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methylazanium is sourced from PubChem (CID 7418733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).