4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide

C27H26FN3O3S — CID 162890523

IUPAC4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide
SMILESCC1(O)CCN(Cc2cc(-c3ccccc3)no2)C(c2cccs2)C1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H26FN3O3S/c1-27(33)13-14-31(17-21-16-22(30-34-21)18-6-3-2-4-7-18)24(23-8-5-15-35-23)25(27)29-26(32)19-9-11-20(28)12-10-19/h2-12,15-16,24-25,33H,13-14,17H2,1H3,(H,29,32)
InChIKeyZUYWKNUNRPDOIB-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.04
Rot. Bonds6

About 4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide

4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide (PubChem CID 162890523) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide
PubChem CID162890523
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide
SMILESCC1(O)CCN(Cc2cc(-c3ccccc3)no2)C(c2cccs2)C1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H26FN3O3S/c1-27(33)13-14-31(17-21-16-22(30-34-21)18-6-3-2-4-7-18)24(23-8-5-15-35-23)25(27)29-26(32)19-9-11-20(28)12-10-19/h2-12,15-16,24-25,33H,13-14,17H2,1H3,(H,29,32)
InChIKeyZUYWKNUNRPDOIB-UHFFFAOYSA-N
XLogP5.04
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide (CID 162890523) is 4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide is CC1(O)CCN(Cc2cc(-c3ccccc3)no2)C(c2cccs2)C1NC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide?
The InChIKey is ZUYWKNUNRPDOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-27(33)13-14-31(17-21-16-22(30-34-21)18-6-3-2-4-7-18)24(23-8-5-15-35-23)25(27)29-26(32)19-9-11-20(28)12-10-19/h2-12,15-16,24-25,33H,13-14,17H2,1H3,(H,29,32).
What are the key properties of 4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide?
4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide has a molecular weight of 491.59 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-hydroxy-4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-thiophen-2-ylpiperidin-3-yl]benzamide is sourced from PubChem (CID 162890523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).