2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone

C18H22N2O4S — CID 5308761

IUPAC2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)N3CCCC3)c(C)o2)cc1
InChIInChI=1S/C18H22N2O4S/c1-13-16(11-25(22)12-17(21)20-9-3-4-10-20)19-18(24-13)14-5-7-15(23-2)8-6-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyINABJUVMYHYIDX-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.53
Rot. Bonds6

About 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone

2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone (PubChem CID 5308761) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
PubChem CID5308761
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)N3CCCC3)c(C)o2)cc1
InChIInChI=1S/C18H22N2O4S/c1-13-16(11-25(22)12-17(21)20-9-3-4-10-20)19-18(24-13)14-5-7-15(23-2)8-6-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyINABJUVMYHYIDX-UHFFFAOYSA-N
XLogP2.53
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
CID 20860407
ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate
CID 92662640
1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone
CID 92662628
N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5309194
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5307709
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-methoxypropyl)acetamide
CID 20860380
[1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51426678
N-(furan-2-ylmethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5308291
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-morpholin-4-ylethanone
CID 20860495
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 92662715
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 98463598
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 92662686

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone (CID 5308761) is 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone is COc1ccc(-c2nc(CS(=O)CC(=O)N3CCCC3)c(C)o2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is INABJUVMYHYIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-13-16(11-25(22)12-17(21)20-9-3-4-10-20)19-18(24-13)14-5-7-15(23-2)8-6-14/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone?
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 362.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 5308761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).