N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide

C25H26N4O3 — CID 92897444

IUPACN-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2noc([C@H]3CCCN(C(=O)/C=C/c4ccc(C)cc4)C3)n2)cc1
InChIInChI=1S/C25H26N4O3/c1-17-5-7-19(8-6-17)9-14-23(31)29-15-3-4-21(16-29)25-27-24(28-32-25)20-10-12-22(13-11-20)26-18(2)30/h5-14,21H,3-4,15-16H2,1-2H3,(H,26,30)/b14-9+/t21-/m0/s1
InChIKeyJFMBPSSNZIWFHA-PBAKHKOTSA-N
MW430.51 g/mol
LogP4.42
Rot. Bonds5

About N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide

N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (PubChem CID 92897444) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
PubChem CID92897444
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2noc([C@H]3CCCN(C(=O)/C=C/c4ccc(C)cc4)C3)n2)cc1
InChIInChI=1S/C25H26N4O3/c1-17-5-7-19(8-6-17)9-14-23(31)29-15-3-4-21(16-29)25-27-24(28-32-25)20-10-12-22(13-11-20)26-18(2)30/h5-14,21H,3-4,15-16H2,1-2H3,(H,26,30)/b14-9+/t21-/m0/s1
InChIKeyJFMBPSSNZIWFHA-PBAKHKOTSA-N
XLogP4.42
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 50835824
(E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 86881798
N-[4-[5-[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 93071646
N-[4-[5-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 50835669
N-[4-[5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 92897412
N-[4-[5-[(3R)-1-[2-(4-methoxyphenoxy)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 93071652
N-[4-[5-[(3R)-1-(3-bromobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 92897499
N-[4-[5-[(3S)-1-(3,4-difluorobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 92897424
(3R)-N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1456358
N-[4-[5-[(3S)-1-(5-bromopyridine-3-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 92897480
(E)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984699
N-[4-[5-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 50835838

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (CID 92897444) is N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2noc([C@H]3CCCN(C(=O)/C=C/c4ccc(C)cc4)C3)n2)cc1.
What is the InChIKey of N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The InChIKey is JFMBPSSNZIWFHA-PBAKHKOTSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17-5-7-19(8-6-17)9-14-23(31)29-15-3-4-21(16-29)25-27-24(28-32-25)20-10-12-22(13-11-20)26-18(2)30/h5-14,21H,3-4,15-16H2,1-2H3,(H,26,30)/b14-9+/t21-/m0/s1.
What are the key properties of N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide has a molecular weight of 430.51 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 92897444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).