3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one

C18H23ClN4O2 — CID 119543211

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C18H23ClN4O2/c1-20-12-13-8-10-23(11-9-13)17(24)7-6-16-21-18(22-25-16)14-2-4-15(19)5-3-14/h2-5,13,20H,6-12H2,1H3
InChIKeyCEXYULXSDNVMIL-UHFFFAOYSA-N
MW362.86 g/mol
LogP2.78
Rot. Bonds6

About 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one (PubChem CID 119543211) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
PubChem CID119543211
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C18H23ClN4O2/c1-20-12-13-8-10-23(11-9-13)17(24)7-6-16-21-18(22-25-16)14-2-4-15(19)5-3-14/h2-5,13,20H,6-12H2,1H3
InChIKeyCEXYULXSDNVMIL-UHFFFAOYSA-N
XLogP2.78
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119545179
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119539652
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649279
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
1-(3-aminopiperidin-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119377763
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 55818394
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119645582
2-[4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566501

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one (CID 119543211) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one is CNCC1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The InChIKey is CEXYULXSDNVMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-20-12-13-8-10-23(11-9-13)17(24)7-6-16-21-18(22-25-16)14-2-4-15(19)5-3-14/h2-5,13,20H,6-12H2,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one has a molecular weight of 362.86 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119543211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).