N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine

C17H26FN5S — CID 70977598

IUPACN-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1nsc(NCC(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C17H26FN5S/c1-17(2,13-5-7-14(18)8-6-13)12-20-16-21-15(22-24-16)11-19-9-10-23(3)4/h5-8,19H,9-12H2,1-4H3,(H,20,21,22)
InChIKeyZNLFJOJHYSVYPM-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.72
Rot. Bonds9

About N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 70977598) has the molecular formula C17H26FN5S and a molecular weight of 351.50 g/mol. Its IUPAC name is N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID70977598
Molecular FormulaC17H26FN5S
Molecular Weight351.50 g/mol
Exact Mass351.19
IUPAC NameN-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1nsc(NCC(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C17H26FN5S/c1-17(2,13-5-7-14(18)8-6-13)12-20-16-21-15(22-24-16)11-19-9-10-23(3)4/h5-8,19H,9-12H2,1-4H3,(H,20,21,22)
InChIKeyZNLFJOJHYSVYPM-UHFFFAOYSA-N
XLogP2.72
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 70977598) is N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCc1nsc(NCC(C)(C)c2ccc(F)cc2)n1.
What is the InChIKey of N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is ZNLFJOJHYSVYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN5S/c1-17(2,13-5-7-14(18)8-6-13)12-20-16-21-15(22-24-16)11-19-9-10-23(3)4/h5-8,19H,9-12H2,1-4H3,(H,20,21,22).
What are the key properties of N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 351.50 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 70977598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).