3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide

C21H21F2N3O2S — CID 92568018

IUPAC3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1cc(C2CCN(Cc3cccc(F)c3F)CC2)no1
InChIInChI=1S/C21H21F2N3O2S/c22-17-5-1-3-15(20(17)23)13-26-8-6-14(7-9-26)18-11-19(28-25-18)21(27)24-12-16-4-2-10-29-16/h1-5,10-11,14H,6-9,12-13H2,(H,24,27)
InChIKeyNIVQQTHOJNWMLU-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.32
Rot. Bonds6

About 3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide

3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide (PubChem CID 92568018) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide
PubChem CID92568018
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1cc(C2CCN(Cc3cccc(F)c3F)CC2)no1
InChIInChI=1S/C21H21F2N3O2S/c22-17-5-1-3-15(20(17)23)13-26-8-6-14(7-9-26)18-11-19(28-25-18)21(27)24-12-16-4-2-10-29-16/h1-5,10-11,14H,6-9,12-13H2,(H,24,27)
InChIKeyNIVQQTHOJNWMLU-UHFFFAOYSA-N
XLogP4.32
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide
CID 92572794
3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 92569566
N-[(4-fluorophenyl)methyl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1,2-oxazole-5-carboxamide
CID 92568611
3-[1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 92595368
3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 92577470
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 46068699
N-[(3-fluorophenyl)methyl]-3-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 110229070
3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide
CID 92568673
N-[(3-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 110229075
3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-[(3R)-oxan-3-yl]-1,2-oxazole-5-carboxamide
CID 92568609
3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide
CID 92568136
3-[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide
CID 92601835

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide (CID 92568018) is 3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide is O=C(NCc1cccs1)c1cc(C2CCN(Cc3cccc(F)c3F)CC2)no1.
What is the InChIKey of 3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide?
The InChIKey is NIVQQTHOJNWMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c22-17-5-1-3-15(20(17)23)13-26-8-6-14(7-9-26)18-11-19(28-25-18)21(27)24-12-16-4-2-10-29-16/h1-5,10-11,14H,6-9,12-13H2,(H,24,27).
What are the key properties of 3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide?
3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 92568018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).