1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one

C23H34N4O2 — CID 25457319

IUPAC1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESCCN(CC)[C@H]1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)C1
InChIInChI=1S/C23H34N4O2/c1-3-26(4-2)20-16-17-27(18-20)23(28)15-14-22-25-24-21(29-22)13-9-8-12-19-10-6-5-7-11-19/h5-7,10-11,20H,3-4,8-9,12-18H2,1-2H3/t20-/m0/s1
InChIKeyFTRYDGGAOYBHFH-FQEVSTJZSA-N
MW398.55 g/mol
LogP3.51
Rot. Bonds11

About 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one

1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one (PubChem CID 25457319) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
PubChem CID25457319
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESCCN(CC)[C@H]1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)C1
InChIInChI=1S/C23H34N4O2/c1-3-26(4-2)20-16-17-27(18-20)23(28)15-14-22-25-24-21(29-22)13-9-8-12-19-10-6-5-7-11-19/h5-7,10-11,20H,3-4,8-9,12-18H2,1-2H3/t20-/m0/s1
InChIKeyFTRYDGGAOYBHFH-FQEVSTJZSA-N
XLogP3.51
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 26391579
1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
CID 25309528
1-[3-(diethylamino)pyrrolidin-1-yl]-3-phenoxypropan-1-one
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1-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110396163
3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one
CID 45211722
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CID 118781507
1-[(3S)-3-phenylpyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 93242539
1-[(3R,4R)-3-methoxy-4-methylpiperidin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 99789407
4-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 60912310
1-[(3S)-3-hydroxypiperidin-1-yl]-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
CID 42112850
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one (CID 25457319) is 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one is CCN(CC)[C@H]1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)C1.
What is the InChIKey of 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one?
The InChIKey is FTRYDGGAOYBHFH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-3-26(4-2)20-16-17-27(18-20)23(28)15-14-22-25-24-21(29-22)13-9-8-12-19-10-6-5-7-11-19/h5-7,10-11,20H,3-4,8-9,12-18H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one?
1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one has a molecular weight of 398.55 g/mol, XLogP of 3.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one is sourced from PubChem (CID 25457319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).