4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile

C18H18N2O2S — CID 51152868

IUPAC4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCCC1c1cccs1
InChIInChI=1S/C18H18N2O2S/c1-13(22-15-8-6-14(12-19)7-9-15)18(21)20-10-2-4-16(20)17-5-3-11-23-17/h3,5-9,11,13,16H,2,4,10H2,1H3
InChIKeyMOFZXMWLGGFPRP-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.75
Rot. Bonds4

About 4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile

4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 51152868) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile
PubChem CID51152868
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCCC1c1cccs1
InChIInChI=1S/C18H18N2O2S/c1-13(22-15-8-6-14(12-19)7-9-15)18(21)20-10-2-4-16(20)17-5-3-11-23-17/h3,5-9,11,13,16H,2,4,10H2,1H3
InChIKeyMOFZXMWLGGFPRP-UHFFFAOYSA-N
XLogP3.75
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
CID 17435386
4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 51213170
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(4-bromophenoxy)propanoate
CID 55371486
4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887081
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(3-chlorophenoxy)propanoate
CID 55371148
2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120984461
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95290966
3-[(2S)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 129427727
2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 60953082
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
2-(4-cyanophenoxy)-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 51158213

Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile (CID 51152868) is 4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile is CC(Oc1ccc(C#N)cc1)C(=O)N1CCCC1c1cccs1.
What is the InChIKey of 4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile?
The InChIKey is MOFZXMWLGGFPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13(22-15-8-6-14(12-19)7-9-15)18(21)20-10-2-4-16(20)17-5-3-11-23-17/h3,5-9,11,13,16H,2,4,10H2,1H3.
What are the key properties of 4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile?
4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 326.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 51152868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).