2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone

C18H19FN2O2S — CID 94536036

IUPAC2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone
SMILESC/C(=N\OCC(=O)N1CCCC1)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H19FN2O2S/c1-13(20-23-12-18(22)21-10-2-3-11-21)16-8-9-17(24-16)14-4-6-15(19)7-5-14/h4-9H,2-3,10-12H2,1H3/b20-13+
InChIKeyAFRCWKYPFKHQME-DEDYPNTBSA-N
MW346.43 g/mol
LogP3.92
Rot. Bonds5

About 2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone

2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone (PubChem CID 94536036) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone
PubChem CID94536036
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone
SMILESC/C(=N\OCC(=O)N1CCCC1)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H19FN2O2S/c1-13(20-23-12-18(22)21-10-2-3-11-21)16-8-9-17(24-16)14-4-6-15(19)7-5-14/h4-9H,2-3,10-12H2,1H3/b20-13+
InChIKeyAFRCWKYPFKHQME-DEDYPNTBSA-N
XLogP3.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-fluorophenyl)thiophen-2-yl]-1-piperidin-1-ylpropan-1-one
CID 24946900
[5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone
CID 97023625
ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]hydrazinylidene]piperidine-1-carboxylate
CID 9182764
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 55639733
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 59152277
5-(4-fluorophenyl)-N-propan-2-ylthiophene-2-carboxamide
CID 35807263
[4-(cyclopropylmethylamino)piperidin-1-yl]-[5-(4-fluorophenyl)thiophen-2-yl]methanone
CID 119621700
(2-oxo-2-piperidin-1-ylethyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18085272
(3-aminopiperidin-1-yl)-[5-(4-fluorophenyl)thiophen-2-yl]methanone;hydrochloride
CID 119377231
2-[1-(1-benzofuran-2-yl)ethylideneamino]oxy-1-pyrrolidin-1-ylethanone
CID 5136485
(2-oxo-2-pyrrolidin-1-ylethyl) 5-(2-fluorophenyl)thiophene-2-carboxylate
CID 86979994
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone (CID 94536036) is 2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone is C/C(=N\OCC(=O)N1CCCC1)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone?
The InChIKey is AFRCWKYPFKHQME-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-13(20-23-12-18(22)21-10-2-3-11-21)16-8-9-17(24-16)14-4-6-15(19)7-5-14/h4-9H,2-3,10-12H2,1H3/b20-13+.
What are the key properties of 2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone?
2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone has a molecular weight of 346.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]oxy-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 94536036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).