N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

C18H21F3N4O5 — CID 18466560

IUPACN-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCn1cc(-c2ccccc2N2CCNCC2)c(=O)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O3.C2HF3O2/c1-12(21)18-11-20-10-14(16(22)23-20)13-4-2-3-5-15(13)19-8-6-17-7-9-19;3-2(4,5)1(6)7/h2-5,10,17H,6-9,11H2,1H3,(H,18,21);(H,6,7)
InChIKeyPMJWXHJHDGIDNS-UHFFFAOYSA-N
MW430.38 g/mol
LogP1.24
Rot. Bonds4

About N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 18466560) has the molecular formula C18H21F3N4O5 and a molecular weight of 430.38 g/mol. Its IUPAC name is N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID18466560
Molecular FormulaC18H21F3N4O5
Molecular Weight430.38 g/mol
Exact Mass430.15
IUPAC NameN-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCn1cc(-c2ccccc2N2CCNCC2)c(=O)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O3.C2HF3O2/c1-12(21)18-11-20-10-14(16(22)23-20)13-4-2-3-5-15(13)19-8-6-17-7-9-19;3-2(4,5)1(6)7/h2-5,10,17H,6-9,11H2,1H3,(H,18,21);(H,6,7)
InChIKeyPMJWXHJHDGIDNS-UHFFFAOYSA-N
XLogP1.24
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 18466560) is N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCn1cc(-c2ccccc2N2CCNCC2)c(=O)o1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PMJWXHJHDGIDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.C2HF3O2/c1-12(21)18-11-20-10-14(16(22)23-20)13-4-2-3-5-15(13)19-8-6-17-7-9-19;3-2(4,5)1(6)7/h2-5,10,17H,6-9,11H2,1H3,(H,18,21);(H,6,7).
What are the key properties of N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 430.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-oxo-4-(2-piperazin-1-ylphenyl)-1,2-oxazol-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18466560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).