N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide

C22H22N4O3S — CID 50835824

IUPACN-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2noc(C3CCCN(C(=O)/C=C/c4cccs4)C3)n2)cc1
InChIInChI=1S/C22H22N4O3S/c1-15(27)23-18-8-6-16(7-9-18)21-24-22(29-25-21)17-4-2-12-26(14-17)20(28)11-10-19-5-3-13-30-19/h3,5-11,13,17H,2,4,12,14H2,1H3,(H,23,27)/b11-10+
InChIKeyYRQBZFVDKJDBCA-ZHACJKMWSA-N
MW422.51 g/mol
LogP4.18
Rot. Bonds5

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

N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (PubChem CID 50835824) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
PubChem CID50835824
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2noc(C3CCCN(C(=O)/C=C/c4cccs4)C3)n2)cc1
InChIInChI=1S/C22H22N4O3S/c1-15(27)23-18-8-6-16(7-9-18)21-24-22(29-25-21)17-4-2-12-26(14-17)20(28)11-10-19-5-3-13-30-19/h3,5-11,13,17H,2,4,12,14H2,1H3,(H,23,27)/b11-10+
InChIKeyYRQBZFVDKJDBCA-ZHACJKMWSA-N
XLogP4.18
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(3R)-1-(3-bromobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 92897499
N-[4-[5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 92897412
N-[4-[5-[(3S)-1-(3,4-difluorobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 92897424
N-[4-[5-[1-(3,4-diethoxybenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 50835620
(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
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-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 50835838
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (CID 50835824) is N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2noc(C3CCCN(C(=O)/C=C/c4cccs4)C3)n2)cc1.
What is the InChIKey of N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
The InChIKey is YRQBZFVDKJDBCA-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-15(27)23-18-8-6-16(7-9-18)21-24-22(29-25-21)17-4-2-12-26(14-17)20(28)11-10-19-5-3-13-30-19/h3,5-11,13,17H,2,4,12,14H2,1H3,(H,23,27)/b11-10+.
What are the key properties of N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?
N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 50835824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).