(E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C23H23N3O3 — CID 6142829

IUPAC(E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)/C=C/c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C23H23N3O3/c1-28-20-10-8-18(9-11-20)22-24-23(29-25-22)19-13-15-26(16-14-19)21(27)12-7-17-5-3-2-4-6-17/h2-12,19H,13-16H2,1H3/b12-7+
InChIKeyHCIUKPNUEGLBQU-KPKJPENVSA-N
MW389.46 g/mol
LogP4.16
Rot. Bonds5

About (E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 6142829) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID6142829
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)/C=C/c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C23H23N3O3/c1-28-20-10-8-18(9-11-20)22-24-23(29-25-22)19-13-15-26(16-14-19)21(27)12-7-17-5-3-2-4-6-17/h2-12,19H,13-16H2,1H3/b12-7+
InChIKeyHCIUKPNUEGLBQU-KPKJPENVSA-N
XLogP4.16
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760440
3-phenyl-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75765861
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 42760461
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 137439420
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
(2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3942200
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 76865457
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 91946497
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 91946535
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]nonan-1-one
CID 3941712
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 154385499

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 6142829) is (E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one is COc1ccc(-c2noc(C3CCN(C(=O)/C=C/c4ccccc4)CC3)n2)cc1.
What is the InChIKey of (E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is HCIUKPNUEGLBQU-KPKJPENVSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-28-20-10-8-18(9-11-20)22-24-23(29-25-22)19-13-15-26(16-14-19)21(27)12-7-17-5-3-2-4-6-17/h2-12,19H,13-16H2,1H3/b12-7+.
What are the key properties of (E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 389.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 6142829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).