1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C15H20N5O2+ — CID 6931138

IUPAC1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESC[NH+]1CCN(C(=O)CCc2nc(-c3ccccn3)no2)CC1
InChIInChI=1S/C15H19N5O2/c1-19-8-10-20(11-9-19)14(21)6-5-13-17-15(18-22-13)12-4-2-3-7-16-12/h2-4,7H,5-6,8-11H2,1H3/p+1
InChIKeyKPHBYPTZJIUQPU-UHFFFAOYSA-O
MW302.36 g/mol
LogP-0.58
Rot. Bonds4

About 1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 6931138) has the molecular formula C15H20N5O2+ and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID6931138
Molecular FormulaC15H20N5O2+
Molecular Weight302.36 g/mol
Exact Mass302.16
IUPAC Name1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESC[NH+]1CCN(C(=O)CCc2nc(-c3ccccn3)no2)CC1
InChIInChI=1S/C15H19N5O2/c1-19-8-10-20(11-9-19)14(21)6-5-13-17-15(18-22-13)12-4-2-3-7-16-12/h2-4,7H,5-6,8-11H2,1H3/p+1
InChIKeyKPHBYPTZJIUQPU-UHFFFAOYSA-O
XLogP-0.58
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 87018941
1-(2-methylpiperazin-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 119472580
1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 95590074
N-(4-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 86934242
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 120746666
1-(6-ethyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 138016212
N,N-dipropyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 78869082
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119436794
N-pyridin-2-yl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 86980596
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120740170
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 51590636
N-methylsulfonyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 47269714

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 6931138) is 1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is C[NH+]1CCN(C(=O)CCc2nc(-c3ccccn3)no2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is KPHBYPTZJIUQPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N5O2/c1-19-8-10-20(11-9-19)14(21)6-5-13-17-15(18-22-13)12-4-2-3-7-16-12/h2-4,7H,5-6,8-11H2,1H3/p+1.
What are the key properties of 1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 302.36 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 6931138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).