3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H20N2O3S — CID 171133442

IUPAC3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(C(=O)NCCCc3cccs3)C2)cc1
InChIInChI=1S/C18H20N2O3S/c1-22-14-8-6-13(7-9-14)16-12-17(23-20-16)18(21)19-10-2-4-15-5-3-11-24-15/h3,5-9,11,17H,2,4,10,12H2,1H3,(H,19,21)
InChIKeyYCMFDDKJNSLWTN-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.00
Rot. Bonds7

About 3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 171133442) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID171133442
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(C(=O)NCCCc3cccs3)C2)cc1
InChIInChI=1S/C18H20N2O3S/c1-22-14-8-6-13(7-9-14)16-12-17(23-20-16)18(21)19-10-2-4-15-5-3-11-24-15/h3,5-9,11,17H,2,4,10,12H2,1H3,(H,19,21)
InChIKeyYCMFDDKJNSLWTN-UHFFFAOYSA-N
XLogP3.00
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503587
(5R)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 92666636
3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3244224
3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 11958541
(5R)-3-(2,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503886
(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 1096397
(5R)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503556
(5S)-3-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503557
(5R)-N-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503762
(5S)-3-(4-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7462862
3-(4-methylphenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 83288373
(5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089716

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 171133442) is 3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(C2=NOC(C(=O)NCCCc3cccs3)C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YCMFDDKJNSLWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-22-14-8-6-13(7-9-14)16-12-17(23-20-16)18(21)19-10-2-4-15-5-3-11-24-15/h3,5-9,11,17H,2,4,10,12H2,1H3,(H,19,21).
What are the key properties of 3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 171133442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).