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

C18H17N3O3S — CID 53039276

IUPAC[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCOc1ccc(-c2noc(C3CCCN3C(=O)c3ccsc3)n2)cc1
InChIInChI=1S/C18H17N3O3S/c1-23-14-6-4-12(5-7-14)16-19-17(24-20-16)15-3-2-9-21(15)18(22)13-8-10-25-11-13/h4-8,10-11,15H,2-3,9H2,1H3
InChIKeyMCTJSHMJLNBVHE-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.78
Rot. Bonds4

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

[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 53039276) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID53039276
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCOc1ccc(-c2noc(C3CCCN3C(=O)c3ccsc3)n2)cc1
InChIInChI=1S/C18H17N3O3S/c1-23-14-6-4-12(5-7-14)16-19-17(24-20-16)15-3-2-9-21(15)18(22)13-8-10-25-11-13/h4-8,10-11,15H,2-3,9H2,1H3
InChIKeyMCTJSHMJLNBVHE-UHFFFAOYSA-N
XLogP3.78
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-Methoxyphenyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 718725
3-(3,4-Dimethoxyphenyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole
CID 1221653
3-(2-Methoxyphenyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole
CID 1870209
5-(3-Chloro-thiophen-2-yl)-3-(4-methoxy-phenyl)-[1,2,4]oxadiazole
CID 9922120
N-[(2R)-1-[4-[3-[3-fluoro-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 44373693
N-[(2R)-1-[4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 44373835
{3-[3-(4-Methoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-thiophen-2-yl-methanone
CID 646922
3-(3-Methoxyphenyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole
CID 665971
3-(4-Methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 803048
N-isopropyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-thiophenecarboxamide
CID 1258041
(4-Ethoxy-phenyl)-[3-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-methanone
CID 3226258
1-(2-Methoxybenzyl)-4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 16190938

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 53039276) is [2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone is COc1ccc(-c2noc(C3CCCN3C(=O)c3ccsc3)n2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is MCTJSHMJLNBVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-23-14-6-4-12(5-7-14)16-19-17(24-20-16)15-3-2-9-21(15)18(22)13-8-10-25-11-13/h4-8,10-11,15H,2-3,9H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 355.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 53039276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).