1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C20H27FN4O2 — CID 119645582

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCCNCC1CCN(C(=O)CCc2nc(-c3ccc(C)c(F)c3)no2)CC1
InChIInChI=1S/C20H27FN4O2/c1-3-22-13-15-8-10-25(11-9-15)19(26)7-6-18-23-20(24-27-18)16-5-4-14(2)17(21)12-16/h4-5,12,15,22H,3,6-11,13H2,1-2H3
InChIKeyXTAOEFBYNDLIFQ-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.96
Rot. Bonds7

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 119645582) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID119645582
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCCNCC1CCN(C(=O)CCc2nc(-c3ccc(C)c(F)c3)no2)CC1
InChIInChI=1S/C20H27FN4O2/c1-3-22-13-15-8-10-25(11-9-15)19(26)7-6-18-23-20(24-27-18)16-5-4-14(2)17(21)12-16/h4-5,12,15,22H,3,6-11,13H2,1-2H3
InChIKeyXTAOEFBYNDLIFQ-UHFFFAOYSA-N
XLogP2.96
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-aminopiperidin-1-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119374155
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119484577
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410614
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124688366
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119636417
2-[4-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]-N-propylacetamide
CID 55923576
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119645557
1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252035
1-[3-(dimethylamino)azetidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 75394626
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propan-1-one
CID 55960638
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543211
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56521394

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 119645582) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is CCNCC1CCN(C(=O)CCc2nc(-c3ccc(C)c(F)c3)no2)CC1.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is XTAOEFBYNDLIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-3-22-13-15-8-10-25(11-9-15)19(26)7-6-18-23-20(24-27-18)16-5-4-14(2)17(21)12-16/h4-5,12,15,22H,3,6-11,13H2,1-2H3.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 374.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 119645582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).