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

C22H32N4O4 — CID 25309528

IUPAC1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESCCN(CC)[C@H]1CCN(C(=O)CCc2nnc(Cc3cc(OC)ccc3OC)o2)C1
InChIInChI=1S/C22H32N4O4/c1-5-25(6-2)17-11-12-26(15-17)22(27)10-9-20-23-24-21(30-20)14-16-13-18(28-3)7-8-19(16)29-4/h7-8,13,17H,5-6,9-12,14-15H2,1-4H3/t17-/m0/s1
InChIKeyYUWPKESIDONPNO-KRWDZBQOSA-N
MW416.52 g/mol
LogP2.55
Rot. Bonds10

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

1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one (PubChem CID 25309528) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
PubChem CID25309528
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESCCN(CC)[C@H]1CCN(C(=O)CCc2nnc(Cc3cc(OC)ccc3OC)o2)C1
InChIInChI=1S/C22H32N4O4/c1-5-25(6-2)17-11-12-26(15-17)22(27)10-9-20-23-24-21(30-20)14-16-13-18(28-3)7-8-19(16)29-4/h7-8,13,17H,5-6,9-12,14-15H2,1-4H3/t17-/m0/s1
InChIKeyYUWPKESIDONPNO-KRWDZBQOSA-N
XLogP2.55
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylpropanamide
CID 42513539
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CID 25457319
1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
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3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-(1-pyridin-4-ylpropyl)propanamide
CID 45173485
2-[4-[3-(2,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N,N-diethylacetamide
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1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97144470
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2-[4-[3-(2,5-dimethoxyphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248755
3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
CID 42383402
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
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2-(2,5-dimethoxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98022284
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one (CID 25309528) is 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one is CCN(CC)[C@H]1CCN(C(=O)CCc2nnc(Cc3cc(OC)ccc3OC)o2)C1.
What is the InChIKey of 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
The InChIKey is YUWPKESIDONPNO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-5-25(6-2)17-11-12-26(15-17)22(27)10-9-20-23-24-21(30-20)14-16-13-18(28-3)7-8-19(16)29-4/h7-8,13,17H,5-6,9-12,14-15H2,1-4H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one has a molecular weight of 416.52 g/mol, XLogP of 2.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-[5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one is sourced from PubChem (CID 25309528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).