N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine

C21H14FN5OS — CID 122191244

IUPACN-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
SMILESFc1ccccc1-c1cc(CN(c2ncccn2)c2nc3ccccc3s2)on1
InChIInChI=1S/C21H14FN5OS/c22-16-7-2-1-6-15(16)18-12-14(28-26-18)13-27(20-23-10-5-11-24-20)21-25-17-8-3-4-9-19(17)29-21/h1-12H,13H2
InChIKeyJSQHDRUYVPFOKT-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.22
Rot. Bonds5

About N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine

N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine (PubChem CID 122191244) has the molecular formula C21H14FN5OS and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
PubChem CID122191244
Molecular FormulaC21H14FN5OS
Molecular Weight403.44 g/mol
Exact Mass403.09
IUPAC NameN-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
SMILESFc1ccccc1-c1cc(CN(c2ncccn2)c2nc3ccccc3s2)on1
InChIInChI=1S/C21H14FN5OS/c22-16-7-2-1-6-15(16)18-12-14(28-26-18)13-27(20-23-10-5-11-24-20)21-25-17-8-3-4-9-19(17)29-21/h1-12H,13H2
InChIKeyJSQHDRUYVPFOKT-UHFFFAOYSA-N
XLogP5.22
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine (CID 122191244) is N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine is Fc1ccccc1-c1cc(CN(c2ncccn2)c2nc3ccccc3s2)on1.
What is the InChIKey of N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine?
The InChIKey is JSQHDRUYVPFOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5OS/c22-16-7-2-1-6-15(16)18-12-14(28-26-18)13-27(20-23-10-5-11-24-20)21-25-17-8-3-4-9-19(17)29-21/h1-12H,13H2.
What are the key properties of N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine?
N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine has a molecular weight of 403.44 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N-pyrimidin-2-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 122191244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).