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

C13H10ClFN4OS — CID 66380141

IUPAC[4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
SMILESNCc1nc(-c2nc(Cc3ccc(F)cc3Cl)no2)cs1
InChIInChI=1S/C13H10ClFN4OS/c14-9-4-8(15)2-1-7(9)3-11-18-13(20-19-11)10-6-21-12(5-16)17-10/h1-2,4,6H,3,5,16H2
InChIKeyCBUCQDQMRCHSGZ-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.04
Rot. Bonds4

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

[4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine (PubChem CID 66380141) has the molecular formula C13H10ClFN4OS and a molecular weight of 324.77 g/mol. Its IUPAC name is [4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
PubChem CID66380141
Molecular FormulaC13H10ClFN4OS
Molecular Weight324.77 g/mol
Exact Mass324.02
IUPAC Name[4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
SMILESNCc1nc(-c2nc(Cc3ccc(F)cc3Cl)no2)cs1
InChIInChI=1S/C13H10ClFN4OS/c14-9-4-8(15)2-1-7(9)3-11-18-13(20-19-11)10-6-21-12(5-16)17-10/h1-2,4,6H,3,5,16H2
InChIKeyCBUCQDQMRCHSGZ-UHFFFAOYSA-N
XLogP3.04
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine (CID 66380141) is [4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine is NCc1nc(-c2nc(Cc3ccc(F)cc3Cl)no2)cs1.
What is the InChIKey of [4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
The InChIKey is CBUCQDQMRCHSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4OS/c14-9-4-8(15)2-1-7(9)3-11-18-13(20-19-11)10-6-21-12(5-16)17-10/h1-2,4,6H,3,5,16H2.
What are the key properties of [4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine?
[4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine has a molecular weight of 324.77 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 66380141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).