4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide

C19H25FN2O4 — CID 92568520

IUPAC4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
SMILESO=C(NCCCO)C1(C[C@H]2CC(c3cccc(F)c3)=NO2)CCOCC1
InChIInChI=1S/C19H25FN2O4/c20-15-4-1-3-14(11-15)17-12-16(26-22-17)13-19(5-9-25-10-6-19)18(24)21-7-2-8-23/h1,3-4,11,16,23H,2,5-10,12-13H2,(H,21,24)/t16-/m1/s1
InChIKeyZZOUXGOBJSDUCH-MRXNPFEDSA-N
MW364.42 g/mol
LogP2.00
Rot. Bonds7

About 4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide

4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide (PubChem CID 92568520) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
PubChem CID92568520
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Name4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
SMILESO=C(NCCCO)C1(C[C@H]2CC(c3cccc(F)c3)=NO2)CCOCC1
InChIInChI=1S/C19H25FN2O4/c20-15-4-1-3-14(11-15)17-12-16(26-22-17)13-19(5-9-25-10-6-19)18(24)21-7-2-8-23/h1,3-4,11,16,23H,2,5-10,12-13H2,(H,21,24)/t16-/m1/s1
InChIKeyZZOUXGOBJSDUCH-MRXNPFEDSA-N
XLogP2.00
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601419
4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215400
N-(2-hydroxyethyl)-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601415
methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate
CID 92560557
4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide
CID 110215352
4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110215462
N-(2-methoxyethyl)-4-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92611171
4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215409
N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 46954516
3-(3-fluorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide
CID 91946116
N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 46951196
4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 110082612

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide?
The IUPAC name of 4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide (CID 92568520) is 4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide?
The canonical SMILES for 4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide is O=C(NCCCO)C1(C[C@H]2CC(c3cccc(F)c3)=NO2)CCOCC1.
What is the InChIKey of 4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide?
The InChIKey is ZZOUXGOBJSDUCH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25FN2O4/c20-15-4-1-3-14(11-15)17-12-16(26-22-17)13-19(5-9-25-10-6-19)18(24)21-7-2-8-23/h1,3-4,11,16,23H,2,5-10,12-13H2,(H,21,24)/t16-/m1/s1.
What are the key properties of 4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide?
4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide has a molecular weight of 364.42 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide is sourced from PubChem (CID 92568520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).