5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide

C21H28FN3O3 — CID 162649008

IUPAC5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide
SMILESCCCCCNC(=O)n1cc(-c2ccc(F)cc2C2CCN(C)CC2)oc1=O
InChIInChI=1S/C21H28FN3O3/c1-3-4-5-10-23-20(26)25-14-19(28-21(25)27)17-7-6-16(22)13-18(17)15-8-11-24(2)12-9-15/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,23,26)
InChIKeyXQURRORLLDSHRW-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.80
Rot. Bonds6

About 5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide

5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide (PubChem CID 162649008) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide
PubChem CID162649008
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide
SMILESCCCCCNC(=O)n1cc(-c2ccc(F)cc2C2CCN(C)CC2)oc1=O
InChIInChI=1S/C21H28FN3O3/c1-3-4-5-10-23-20(26)25-14-19(28-21(25)27)17-7-6-16(22)13-18(17)15-8-11-24(2)12-9-15/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,23,26)
InChIKeyXQURRORLLDSHRW-UHFFFAOYSA-N
XLogP3.80
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide?
The IUPAC name of 5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide (CID 162649008) is 5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide.
What is the SMILES notation for 5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide?
The canonical SMILES for 5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide is CCCCCNC(=O)n1cc(-c2ccc(F)cc2C2CCN(C)CC2)oc1=O.
What is the InChIKey of 5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide?
The InChIKey is XQURRORLLDSHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-3-4-5-10-23-20(26)25-14-19(28-21(25)27)17-7-6-16(22)13-18(17)15-8-11-24(2)12-9-15/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,23,26).
What are the key properties of 5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide?
5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide has a molecular weight of 389.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-pentyl-1,3-oxazole-3-carboxamide is sourced from PubChem (CID 162649008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).