2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone

C16H18N2O3S — CID 121150572

IUPAC2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCC(Oc3nccs3)C2)cc1
InChIInChI=1S/C16H18N2O3S/c1-12-2-4-13(5-3-12)20-11-15(19)18-8-6-14(10-18)21-16-17-7-9-22-16/h2-5,7,9,14H,6,8,10-11H2,1H3
InChIKeyCREULVNFVRWYNG-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.51
Rot. Bonds5

About 2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone

2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone (PubChem CID 121150572) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
PubChem CID121150572
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCC(Oc3nccs3)C2)cc1
InChIInChI=1S/C16H18N2O3S/c1-12-2-4-13(5-3-12)20-11-15(19)18-8-6-14(10-18)21-16-17-7-9-22-16/h2-5,7,9,14H,6,8,10-11H2,1H3
InChIKeyCREULVNFVRWYNG-UHFFFAOYSA-N
XLogP2.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxypyrrolidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 108730604
3-(4-propoxyphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150439
2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone
CID 90617627
2,5-dimethyl-N-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 121150404
2,2-dimethyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150296
[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 121150333
2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150581
(4-propan-2-yloxyphenyl)-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150357
5,6-dimethyl-3-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethyl]pyrimidin-4-one
CID 121150592
2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150602
(3,4-dimethylphenyl)-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150554
phenyl-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150299

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone (CID 121150572) is 2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCC(Oc3nccs3)C2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The InChIKey is CREULVNFVRWYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-12-2-4-13(5-3-12)20-11-15(19)18-8-6-14(10-18)21-16-17-7-9-22-16/h2-5,7,9,14H,6,8,10-11H2,1H3.
What are the key properties of 2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone has a molecular weight of 318.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121150572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).