3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide

C25H29N3O5 — CID 171136450

IUPAC3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide
SMILESCOc1cc(-c2noc(CCN(C(=O)C=Cc3ccccc3)C(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C25H29N3O5/c1-17(2)28(23(29)12-11-18-9-7-6-8-10-18)14-13-22-26-25(27-33-22)19-15-20(30-3)24(32-5)21(16-19)31-4/h6-12,15-17H,13-14H2,1-5H3
InChIKeyPCPVDWZWOPXHSJ-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.26
Rot. Bonds10

About 3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide

3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide (PubChem CID 171136450) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide
PubChem CID171136450
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide
SMILESCOc1cc(-c2noc(CCN(C(=O)C=Cc3ccccc3)C(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C25H29N3O5/c1-17(2)28(23(29)12-11-18-9-7-6-8-10-18)14-13-22-26-25(27-33-22)19-15-20(30-3)24(32-5)21(16-19)31-4/h6-12,15-17H,13-14H2,1-5H3
InChIKeyPCPVDWZWOPXHSJ-UHFFFAOYSA-N
XLogP4.26
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-N-[(1R)-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide
CID 97413863
(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol
CID 93181629
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 83281058
3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 2038164
(E)-3-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874817
(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol
CID 93181627
N-(2-methylpropyl)-4-(trifluoromethyl)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83280223
(2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93181632
1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol
CID 46015533
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116
N-(2-fluorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3750282
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 171136530

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide?
The IUPAC name of 3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide (CID 171136450) is 3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide?
The canonical SMILES for 3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide is COc1cc(-c2noc(CCN(C(=O)C=Cc3ccccc3)C(C)C)n2)cc(OC)c1OC.
What is the InChIKey of 3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide?
The InChIKey is PCPVDWZWOPXHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-17(2)28(23(29)12-11-18-9-7-6-8-10-18)14-13-22-26-25(27-33-22)19-15-20(30-3)24(32-5)21(16-19)31-4/h6-12,15-17H,13-14H2,1-5H3.
What are the key properties of 3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide?
3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide has a molecular weight of 451.52 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 171136450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).