2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one

C17H22N2O3S — CID 102562013

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1C(C)C(=O)N1CC(CO)C(c2ccsc2)C1
InChIInChI=1S/C17H22N2O3S/c1-10(16-11(2)18-22-12(16)3)17(21)19-6-14(8-20)15(7-19)13-4-5-23-9-13/h4-5,9-10,14-15,20H,6-8H2,1-3H3
InChIKeyVVODOZXVFDTMMV-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.69
Rot. Bonds4

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 102562013) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
PubChem CID102562013
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1C(C)C(=O)N1CC(CO)C(c2ccsc2)C1
InChIInChI=1S/C17H22N2O3S/c1-10(16-11(2)18-22-12(16)3)17(21)19-6-14(8-20)15(7-19)13-4-5-23-9-13/h4-5,9-10,14-15,20H,6-8H2,1-3H3
InChIKeyVVODOZXVFDTMMV-UHFFFAOYSA-N
XLogP2.69
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one (CID 102562013) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one is Cc1noc(C)c1C(C)C(=O)N1CC(CO)C(c2ccsc2)C1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is VVODOZXVFDTMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-10(16-11(2)18-22-12(16)3)17(21)19-6-14(8-20)15(7-19)13-4-5-23-9-13/h4-5,9-10,14-15,20H,6-8H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 334.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 102562013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).