[4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine

C12H8ClFN4OS — CID 66380335

IUPAC[4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
SMILESNCc1nc(-c2nc(-c3ccc(F)c(Cl)c3)no2)cs1
InChIInChI=1S/C12H8ClFN4OS/c13-7-3-6(1-2-8(7)14)11-17-12(19-18-11)9-5-20-10(4-15)16-9/h1-3,5H,4,15H2
InChIKeyXXYAOYYSMSVIKM-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.11
Rot. Bonds3

About [4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine

[4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine (PubChem CID 66380335) has the molecular formula C12H8ClFN4OS and a molecular weight of 310.74 g/mol. Its IUPAC name is [4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
PubChem CID66380335
Molecular FormulaC12H8ClFN4OS
Molecular Weight310.74 g/mol
Exact Mass310.01
IUPAC Name[4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
SMILESNCc1nc(-c2nc(-c3ccc(F)c(Cl)c3)no2)cs1
InChIInChI=1S/C12H8ClFN4OS/c13-7-3-6(1-2-8(7)14)11-17-12(19-18-11)9-5-20-10(4-15)16-9/h1-3,5H,4,15H2
InChIKeyXXYAOYYSMSVIKM-UHFFFAOYSA-N
XLogP3.11
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine (CID 66380335) is [4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine is NCc1nc(-c2nc(-c3ccc(F)c(Cl)c3)no2)cs1.
What is the InChIKey of [4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The InChIKey is XXYAOYYSMSVIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4OS/c13-7-3-6(1-2-8(7)14)11-17-12(19-18-11)9-5-20-10(4-15)16-9/h1-3,5H,4,15H2.
What are the key properties of [4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
[4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine has a molecular weight of 310.74 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 66380335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).