4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid

C16H18FN5O4 — CID 68547461

IUPAC4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1ncco1)Nc1cc(CN2CCN(C(=O)O)CC2)ccc1F
InChIInChI=1S/C16H18FN5O4/c17-12-2-1-11(10-21-4-6-22(7-5-21)16(24)25)9-13(12)19-14(23)20-15-18-3-8-26-15/h1-3,8-9H,4-7,10H2,(H,24,25)(H2,18,19,20,23)
InChIKeyKZSCYGQKLVKZFC-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.25
Rot. Bonds4

About 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 68547461) has the molecular formula C16H18FN5O4 and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID68547461
Molecular FormulaC16H18FN5O4
Molecular Weight363.35 g/mol
Exact Mass363.13
IUPAC Name4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1ncco1)Nc1cc(CN2CCN(C(=O)O)CC2)ccc1F
InChIInChI=1S/C16H18FN5O4/c17-12-2-1-11(10-21-4-6-22(7-5-21)16(24)25)9-13(12)19-14(23)20-15-18-3-8-26-15/h1-3,8-9H,4-7,10H2,(H,24,25)(H2,18,19,20,23)
InChIKeyKZSCYGQKLVKZFC-UHFFFAOYSA-N
XLogP2.25
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid (CID 68547461) is 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid is O=C(Nc1ncco1)Nc1cc(CN2CCN(C(=O)O)CC2)ccc1F.
What is the InChIKey of 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is KZSCYGQKLVKZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O4/c17-12-2-1-11(10-21-4-6-22(7-5-21)16(24)25)9-13(12)19-14(23)20-15-18-3-8-26-15/h1-3,8-9H,4-7,10H2,(H,24,25)(H2,18,19,20,23).
What are the key properties of 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68547461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).