[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium

C17H17FN3O2S+ — CID 9253171

IUPAC[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)cc1)Cc1coc(-c2cccs2)n1
InChIInChI=1S/C17H16FN3O2S/c1-21(10-16(22)19-13-6-4-12(18)5-7-13)9-14-11-23-17(20-14)15-3-2-8-24-15/h2-8,11H,9-10H2,1H3,(H,19,22)/p+1
InChIKeyPUZPOPSOSQGXPF-UHFFFAOYSA-O
MW346.41 g/mol
LogP2.20
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium (PubChem CID 9253171) has the molecular formula C17H17FN3O2S+ and a molecular weight of 346.41 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium
PubChem CID9253171
Molecular FormulaC17H17FN3O2S+
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)cc1)Cc1coc(-c2cccs2)n1
InChIInChI=1S/C17H16FN3O2S/c1-21(10-16(22)19-13-6-4-12(18)5-7-13)9-14-11-23-17(20-14)15-3-2-8-24-15/h2-8,11H,9-10H2,1H3,(H,19,22)/p+1
InChIKeyPUZPOPSOSQGXPF-UHFFFAOYSA-O
XLogP2.20
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium (CID 9253171) is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium is C[NH+](CC(=O)Nc1ccc(F)cc1)Cc1coc(-c2cccs2)n1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium?
The InChIKey is PUZPOPSOSQGXPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16FN3O2S/c1-21(10-16(22)19-13-6-4-12(18)5-7-13)9-14-11-23-17(20-14)15-3-2-8-24-15/h2-8,11H,9-10H2,1H3,(H,19,22)/p+1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium?
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium has a molecular weight of 346.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium is sourced from PubChem (CID 9253171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).