(2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium

C16H16ClFN3OS+ — CID 9042572

IUPAC(2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
SMILESC[C@@H](c1nnc(-c2cccs2)o1)[NH+](C)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H15ClFN3OS/c1-10(15-19-20-16(22-15)14-7-4-8-23-14)21(2)9-11-12(17)5-3-6-13(11)18/h3-8,10H,9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyIOKCKTJVYUKNFA-JTQLQIEISA-O
MW352.84 g/mol
LogP3.37
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium

(2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (PubChem CID 9042572) has the molecular formula C16H16ClFN3OS+ and a molecular weight of 352.84 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
PubChem CID9042572
Molecular FormulaC16H16ClFN3OS+
Molecular Weight352.84 g/mol
Exact Mass352.07
IUPAC Name(2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
SMILESC[C@@H](c1nnc(-c2cccs2)o1)[NH+](C)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H15ClFN3OS/c1-10(15-19-20-16(22-15)14-7-4-8-23-14)21(2)9-11-12(17)5-3-6-13(11)18/h3-8,10H,9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyIOKCKTJVYUKNFA-JTQLQIEISA-O
XLogP3.37
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (CID 9042572) is (2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is C[C@@H](c1nnc(-c2cccs2)o1)[NH+](C)Cc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The InChIKey is IOKCKTJVYUKNFA-JTQLQIEISA-O. The full InChI is InChI=1S/C16H15ClFN3OS/c1-10(15-19-20-16(22-15)14-7-4-8-23-14)21(2)9-11-12(17)5-3-6-13(11)18/h3-8,10H,9H2,1-2H3/p+1/t10-/m0/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
(2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium has a molecular weight of 352.84 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is sourced from PubChem (CID 9042572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).