(E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide

C25H28N4O2 — CID 95099656

IUPAC(E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@H](Cc1ccccc1)c1nnc(N2CCCCCC2)o1
InChIInChI=1S/C25H28N4O2/c30-23(16-15-20-11-5-3-6-12-20)26-22(19-21-13-7-4-8-14-21)24-27-28-25(31-24)29-17-9-1-2-10-18-29/h3-8,11-16,22H,1-2,9-10,17-19H2,(H,26,30)/b16-15+/t22-/m1/s1
InChIKeyJCVRUTCIDIPZSY-SFZDQAMXSA-N
MW416.53 g/mol
LogP4.56
Rot. Bonds7

About (E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide

(E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide (PubChem CID 95099656) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide
PubChem CID95099656
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@H](Cc1ccccc1)c1nnc(N2CCCCCC2)o1
InChIInChI=1S/C25H28N4O2/c30-23(16-15-20-11-5-3-6-12-20)26-22(19-21-13-7-4-8-14-21)24-27-28-25(31-24)29-17-9-1-2-10-18-29/h3-8,11-16,22H,1-2,9-10,17-19H2,(H,26,30)/b16-15+/t22-/m1/s1
InChIKeyJCVRUTCIDIPZSY-SFZDQAMXSA-N
XLogP4.56
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.56
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-[(1S)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]acetamide
CID 95099643
N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]acetamide
CID 95099644
N-[1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]propanamide
CID 53159526
N-[1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]cyclopropanecarboxamide
CID 53159506
N-[1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-2-methylpropanamide
CID 53159528
N-[(1S)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]cyclopropanecarboxamide
CID 95099599
3-methyl-N-[(1R)-2-phenyl-1-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)ethyl]butanamide
CID 95099451
3-methyl-N-[(1S)-2-phenyl-1-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)ethyl]butanamide
CID 95099450
2-methoxy-N-[2-phenyl-1-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)ethyl]acetamide
CID 53159460
N-[1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-2,6-difluorobenzamide
CID 53159519
N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-fluorobenzamide
CID 95099612
N-[2-phenyl-1-(5-thiomorpholin-4-yl-1,3,4-oxadiazol-2-yl)ethyl]cyclohexanecarboxamide
CID 53159537

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide (CID 95099656) is (E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N[C@H](Cc1ccccc1)c1nnc(N2CCCCCC2)o1.
What is the InChIKey of (E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The InChIKey is JCVRUTCIDIPZSY-SFZDQAMXSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-23(16-15-20-11-5-3-6-12-20)26-22(19-21-13-7-4-8-14-21)24-27-28-25(31-24)29-17-9-1-2-10-18-29/h3-8,11-16,22H,1-2,9-10,17-19H2,(H,26,30)/b16-15+/t22-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
(E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide has a molecular weight of 416.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 95099656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).