2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile

C19H16F2N4S — CID 70974830

IUPAC2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile
SMILESCC(C)(CNc1nc(-c2ccc(F)c(C#N)c2)ns1)c1ccc(F)cc1
InChIInChI=1S/C19H16F2N4S/c1-19(2,14-4-6-15(20)7-5-14)11-23-18-24-17(25-26-18)12-3-8-16(21)13(9-12)10-22/h3-9H,11H2,1-2H3,(H,23,24,25)
InChIKeyOMDYMJSVQQNJMU-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.74
Rot. Bonds5

About 2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile

2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile (PubChem CID 70974830) has the molecular formula C19H16F2N4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile
PubChem CID70974830
Molecular FormulaC19H16F2N4S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile
SMILESCC(C)(CNc1nc(-c2ccc(F)c(C#N)c2)ns1)c1ccc(F)cc1
InChIInChI=1S/C19H16F2N4S/c1-19(2,14-4-6-15(20)7-5-14)11-23-18-24-17(25-26-18)12-3-8-16(21)13(9-12)10-22/h3-9H,11H2,1-2H3,(H,23,24,25)
InChIKeyOMDYMJSVQQNJMU-UHFFFAOYSA-N
XLogP4.74
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile (CID 70974830) is 2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile is CC(C)(CNc1nc(-c2ccc(F)c(C#N)c2)ns1)c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile?
The InChIKey is OMDYMJSVQQNJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4S/c1-19(2,14-4-6-15(20)7-5-14)11-23-18-24-17(25-26-18)12-3-8-16(21)13(9-12)10-22/h3-9H,11H2,1-2H3,(H,23,24,25).
What are the key properties of 2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile?
2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile has a molecular weight of 370.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzonitrile is sourced from PubChem (CID 70974830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).