5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one

C20H23NO3S — CID 3011805

IUPAC5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one
SMILESCc1ccc(C(=O)CCCCOc2ccc(C3=N[C@H](C)CO3)cc2)s1
InChIInChI=1S/C20H23NO3S/c1-14-13-24-20(21-14)16-7-9-17(10-8-16)23-12-4-3-5-18(22)19-11-6-15(2)25-19/h6-11,14H,3-5,12-13H2,1-2H3/t14-/m1/s1
InChIKeyNNXORJFGYVDZDR-CQSZACIVSA-N
MW357.48 g/mol
LogP4.65
Rot. Bonds8

About 5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one

5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one (PubChem CID 3011805) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one.

Molecular Properties

Compound Name5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one
PubChem CID3011805
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one
SMILESCc1ccc(C(=O)CCCCOc2ccc(C3=N[C@H](C)CO3)cc2)s1
InChIInChI=1S/C20H23NO3S/c1-14-13-24-20(21-14)16-7-9-17(10-8-16)23-12-4-3-5-18(22)19-11-6-15(2)25-19/h6-11,14H,3-5,12-13H2,1-2H3/t14-/m1/s1
InChIKeyNNXORJFGYVDZDR-CQSZACIVSA-N
XLogP4.65
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one
CID 6479897
7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one
CID 3011813
4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 11819730
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
CID 43446803
methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 74179993
2-(4-methylphenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 43612207
N-[4-(4-fluorophenoxy)butyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 134056623
1-(5-methylthiophen-2-yl)-2-(4-propoxyphenoxy)ethanone
CID 43612371
5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078
4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
CID 114974581
N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18116165
2-(4-iodophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 60659687

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one?
The IUPAC name of 5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one (CID 3011805) is 5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one.
What is the SMILES notation for 5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one?
The canonical SMILES for 5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one is Cc1ccc(C(=O)CCCCOc2ccc(C3=N[C@H](C)CO3)cc2)s1.
What is the InChIKey of 5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one?
The InChIKey is NNXORJFGYVDZDR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14-13-24-20(21-14)16-7-9-17(10-8-16)23-12-4-3-5-18(22)19-11-6-15(2)25-19/h6-11,14H,3-5,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one?
5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one has a molecular weight of 357.48 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one is sourced from PubChem (CID 3011805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).