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

C16H19N3O3S — CID 859253

IUPAC2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C16H19N3O3S/c1-21-13-6-4-12(5-7-13)10-14-17-18-16(22-14)23-11-15(20)19-8-2-3-9-19/h4-7H,2-3,8-11H2,1H3
InChIKeySBHJWFLKNZNUOM-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.38
Rot. Bonds6

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

2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 859253) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID859253
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C16H19N3O3S/c1-21-13-6-4-12(5-7-13)10-14-17-18-16(22-14)23-11-15(20)19-8-2-3-9-19/h4-7H,2-3,8-11H2,1H3
InChIKeySBHJWFLKNZNUOM-UHFFFAOYSA-N
XLogP2.38
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-{[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
CID 859852
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-[5-(4-methoxy-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 656148
N-Cyclopentyl-2-[5-(4-methoxy-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 856652
2-((5-(4-Ethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(pyrrolidin-1-yl)ethanone
CID 866859
2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 1326340
2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1-phenylethyl)acetamide
CID 2920510
2-({5-[(4-Methoxyphenyl)methyl]-1,3,4-oxadiazol-2-YL}sulfanyl)-1-(3-methylpiperidin-1-YL)ethanone
CID 3188548
2-[[5-(2-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 866853
2-[[5-[(4-Methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 854790
2-({5-[(4-Methoxyphenyl)methyl]-1,3,4-oxadiazol-2-YL}sulfanyl)-1-(piperidin-1-YL)ethanone
CID 857534
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 24819932
2-[5-(4-Methoxy-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 648099

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 859253) is 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is COc1ccc(Cc2nnc(SCC(=O)N3CCCC3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is SBHJWFLKNZNUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-21-13-6-4-12(5-7-13)10-14-17-18-16(22-14)23-11-15(20)19-8-2-3-9-19/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 333.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 859253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).