3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one

C15H17ClN2O2S — CID 95585723

IUPAC3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
SMILESCc1noc(Cl)c1CCC(=O)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C15H17ClN2O2S/c1-10-11(15(16)20-17-10)6-7-14(19)18-8-2-4-12(18)13-5-3-9-21-13/h3,5,9,12H,2,4,6-8H2,1H3/t12-/m0/s1
InChIKeyXUXVCHBNCHVYSV-LBPRGKRZSA-N
MW324.83 g/mol
LogP3.99
Rot. Bonds4

About 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one

3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 95585723) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
PubChem CID95585723
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
SMILESCc1noc(Cl)c1CCC(=O)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C15H17ClN2O2S/c1-10-11(15(16)20-17-10)6-7-14(19)18-8-2-4-12(18)13-5-3-9-21-13/h3,5,9,12H,2,4,6-8H2,1H3/t12-/m0/s1
InChIKeyXUXVCHBNCHVYSV-LBPRGKRZSA-N
XLogP3.99
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
3-(1,3,4,6-tetramethylpyrazolo[5,4-b]pyridin-5-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 24645958
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
CID 94578579
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 75459962
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 9467316
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 41144976
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95605754
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
CID 97313178

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one (CID 95585723) is 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one is Cc1noc(Cl)c1CCC(=O)N1CCC[C@H]1c1cccs1.
What is the InChIKey of 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is XUXVCHBNCHVYSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-10-11(15(16)20-17-10)6-7-14(19)18-8-2-4-12(18)13-5-3-9-21-13/h3,5,9,12H,2,4,6-8H2,1H3/t12-/m0/s1.
What are the key properties of 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 324.83 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95585723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).