3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide

C24H29N4O2+ — CID 8546312

IUPAC3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCc1nc(-c2ccccc2)no1)NCc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C24H28N4O2/c29-22(13-14-23-26-24(27-30-23)21-7-3-1-4-8-21)25-17-19-9-11-20(12-10-19)18-28-15-5-2-6-16-28/h1,3-4,7-12H,2,5-6,13-18H2,(H,25,29)/p+1
InChIKeyOAWJCZBROCBKPW-UHFFFAOYSA-O
MW405.52 g/mol
LogP2.55
Rot. Bonds8

About 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide

3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 8546312) has the molecular formula C24H29N4O2+ and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID8546312
Molecular FormulaC24H29N4O2+
Molecular Weight405.52 g/mol
Exact Mass405.23
IUPAC Name3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCc1nc(-c2ccccc2)no1)NCc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C24H28N4O2/c29-22(13-14-23-26-24(27-30-23)21-7-3-1-4-8-21)25-17-19-9-11-20(12-10-19)18-28-15-5-2-6-16-28/h1,3-4,7-12H,2,5-6,13-18H2,(H,25,29)/p+1
InChIKeyOAWJCZBROCBKPW-UHFFFAOYSA-O
XLogP2.55
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-indol-6-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 70779617
3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
CID 9450127
3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
N-benzyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330717
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31544496
N-[(4-fluorophenyl)methyl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 71821682
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30135469
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-propylpropanamide
CID 3159509
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 100759222
N-[2-(dimethylamino)-2-oxoethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9481051
N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 50755663
N-benzyl-3-[3-(1H-indol-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 71703336

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide (CID 8546312) is 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide is O=C(CCc1nc(-c2ccccc2)no1)NCc1ccc(C[NH+]2CCCCC2)cc1.
What is the InChIKey of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is OAWJCZBROCBKPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N4O2/c29-22(13-14-23-26-24(27-30-23)21-7-3-1-4-8-21)25-17-19-9-11-20(12-10-19)18-28-15-5-2-6-16-28/h1,3-4,7-12H,2,5-6,13-18H2,(H,25,29)/p+1.
What are the key properties of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 405.52 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 8546312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).