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

C19H21NO3S — CID 3007747

IUPAC5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one
SMILESCc1csc(C(=O)CCCCOc2ccc(C3=NCCO3)cc2)c1
InChIInChI=1S/C19H21NO3S/c1-14-12-18(24-13-14)17(21)4-2-3-10-22-16-7-5-15(6-8-16)19-20-9-11-23-19/h5-8,12-13H,2-4,9-11H2,1H3
InChIKeyNDUHPGCHMWEGKL-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.27
Rot. Bonds8

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

5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one (PubChem CID 3007747) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one.

Molecular Properties

Compound Name5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one
PubChem CID3007747
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one
SMILESCc1csc(C(=O)CCCCOc2ccc(C3=NCCO3)cc2)c1
InChIInChI=1S/C19H21NO3S/c1-14-12-18(24-13-14)17(21)4-2-3-10-22-16-7-5-15(6-8-16)19-20-9-11-23-19/h5-8,12-13H,2-4,9-11H2,1H3
InChIKeyNDUHPGCHMWEGKL-UHFFFAOYSA-N
XLogP4.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one?
The IUPAC name of 5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one (CID 3007747) is 5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one.
What is the SMILES notation for 5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one?
The canonical SMILES for 5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one is Cc1csc(C(=O)CCCCOc2ccc(C3=NCCO3)cc2)c1.
What is the InChIKey of 5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one?
The InChIKey is NDUHPGCHMWEGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-12-18(24-13-14)17(21)4-2-3-10-22-16-7-5-15(6-8-16)19-20-9-11-23-19/h5-8,12-13H,2-4,9-11H2,1H3.
What are the key properties of 5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one?
5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one has a molecular weight of 343.45 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylthiophen-2-yl)pentan-1-one is sourced from PubChem (CID 3007747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).