1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one

C18H29NO5S — CID 158540248

IUPAC1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one
SMILESCC(C)(C)c1cc(CCC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1
InChIInChI=1S/C18H29NO5S/c1-17(2,3)15-12-13(24-19-15)6-7-16(20)18(4,5)25(21,22)14-8-10-23-11-9-14/h12,14H,6-11H2,1-5H3
InChIKeyHYNFZVJZSHLIBN-UHFFFAOYSA-N
MW371.50 g/mol
LogP2.85
Rot. Bonds6

About 1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one

1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one (PubChem CID 158540248) has the molecular formula C18H29NO5S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one
PubChem CID158540248
Molecular FormulaC18H29NO5S
Molecular Weight371.50 g/mol
Exact Mass371.18
IUPAC Name1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one
SMILESCC(C)(C)c1cc(CCC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1
InChIInChI=1S/C18H29NO5S/c1-17(2,3)15-12-13(24-19-15)6-7-16(20)18(4,5)25(21,22)14-8-10-23-11-9-14/h12,14H,6-11H2,1-5H3
InChIKeyHYNFZVJZSHLIBN-UHFFFAOYSA-N
XLogP2.85
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one?
The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one (CID 158540248) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one.
What is the SMILES notation for 1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one?
The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one is CC(C)(C)c1cc(CCC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1.
What is the InChIKey of 1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one?
The InChIKey is HYNFZVJZSHLIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5S/c1-17(2,3)15-12-13(24-19-15)6-7-16(20)18(4,5)25(21,22)14-8-10-23-11-9-14/h12,14H,6-11H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one?
1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one has a molecular weight of 371.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one is sourced from PubChem (CID 158540248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).