[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C21H21N3O3S — CID 32972236

IUPAC[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccccc1-c1nnc(SCc2ccc(C(=O)N3CCCC3)cc2)o1
InChIInChI=1S/C21H21N3O3S/c1-26-18-7-3-2-6-17(18)19-22-23-21(27-19)28-14-15-8-10-16(11-9-15)20(25)24-12-4-5-13-24/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyHFSXVPCGZHRTHC-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.27
Rot. Bonds6

About [4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 32972236) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID32972236
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccccc1-c1nnc(SCc2ccc(C(=O)N3CCCC3)cc2)o1
InChIInChI=1S/C21H21N3O3S/c1-26-18-7-3-2-6-17(18)19-22-23-21(27-19)28-14-15-8-10-16(11-9-15)20(25)24-12-4-5-13-24/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyHFSXVPCGZHRTHC-UHFFFAOYSA-N
XLogP4.27
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 866853
[4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 39806545
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9484090
2-(2-methoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 33343001
1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3652635
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 5106298
ethyl 4-[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 3239774
methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 5125290
3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3620914
3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484094
N-cyclopentyl-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78765869
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 32972236) is [4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is COc1ccccc1-c1nnc(SCc2ccc(C(=O)N3CCCC3)cc2)o1.
What is the InChIKey of [4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is HFSXVPCGZHRTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-26-18-7-3-2-6-17(18)19-22-23-21(27-19)28-14-15-8-10-16(11-9-15)20(25)24-12-4-5-13-24/h2-3,6-11H,4-5,12-14H2,1H3.
What are the key properties of [4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 395.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 32972236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).