N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide

C16H17FN6O2 — CID 167795775

IUPACN-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide
SMILESCN(C)CCn1cnc(NC(=O)c2cc(-c3ccc(F)cc3)no2)n1
InChIInChI=1S/C16H17FN6O2/c1-22(2)7-8-23-10-18-16(20-23)19-15(24)14-9-13(21-25-14)11-3-5-12(17)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,24)
InChIKeyOHAJQTBAVTWGFA-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.89
Rot. Bonds6

About N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide

N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide (PubChem CID 167795775) has the molecular formula C16H17FN6O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide
PubChem CID167795775
Molecular FormulaC16H17FN6O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC NameN-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide
SMILESCN(C)CCn1cnc(NC(=O)c2cc(-c3ccc(F)cc3)no2)n1
InChIInChI=1S/C16H17FN6O2/c1-22(2)7-8-23-10-18-16(20-23)19-15(24)14-9-13(21-25-14)11-3-5-12(17)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,24)
InChIKeyOHAJQTBAVTWGFA-UHFFFAOYSA-N
XLogP1.89
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide (CID 167795775) is N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide is CN(C)CCn1cnc(NC(=O)c2cc(-c3ccc(F)cc3)no2)n1.
What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is OHAJQTBAVTWGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O2/c1-22(2)7-8-23-10-18-16(20-23)19-15(24)14-9-13(21-25-14)11-3-5-12(17)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,24).
What are the key properties of N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?
N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 344.35 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 167795775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).