2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone

C16H18N2O2S — CID 112500907

IUPAC2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1csc(COc2ccccc2)n1)N1CCCC1
InChIInChI=1S/C16H18N2O2S/c19-16(18-8-4-5-9-18)10-13-12-21-15(17-13)11-20-14-6-2-1-3-7-14/h1-3,6-7,12H,4-5,8-11H2
InChIKeyATXDJHZZJBILEG-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.89
Rot. Bonds5

About 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone

2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 112500907) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID112500907
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1csc(COc2ccccc2)n1)N1CCCC1
InChIInChI=1S/C16H18N2O2S/c19-16(18-8-4-5-9-18)10-13-12-21-15(17-13)11-20-14-6-2-1-3-7-14/h1-3,6-7,12H,4-5,8-11H2
InChIKeyATXDJHZZJBILEG-UHFFFAOYSA-N
XLogP2.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(pyridin-3-yloxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110342050
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 50753784
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 110313616
1-(4-benzoylpiperazin-1-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31189065
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31612187
2-[1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55784237
(3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119174265
1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 166301636
1-(4-bromo-2,3-dihydroindol-1-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 171483114
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 166248105
2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110389490
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone
CID 82119937

Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone (CID 112500907) is 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone is O=C(Cc1csc(COc2ccccc2)n1)N1CCCC1.
What is the InChIKey of 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ATXDJHZZJBILEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-16(18-8-4-5-9-18)10-13-12-21-15(17-13)11-20-14-6-2-1-3-7-14/h1-3,6-7,12H,4-5,8-11H2.
What are the key properties of 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone?
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 302.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 112500907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).