[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

C16H18N6O2S — CID 99757613

IUPAC[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCCc1noc(-c2cn([C@@H]3CCN(C(=O)c4sccc4C)C3)nn2)n1
InChIInChI=1S/C16H18N6O2S/c1-3-13-17-15(24-19-13)12-9-22(20-18-12)11-4-6-21(8-11)16(23)14-10(2)5-7-25-14/h5,7,9,11H,3-4,6,8H2,1-2H3/t11-/m1/s1
InChIKeyCZSBGVVEPRZYOJ-LLVKDONJSA-N
MW358.43 g/mol
LogP2.35
Rot. Bonds4

About [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 99757613) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID99757613
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCCc1noc(-c2cn([C@@H]3CCN(C(=O)c4sccc4C)C3)nn2)n1
InChIInChI=1S/C16H18N6O2S/c1-3-13-17-15(24-19-13)12-9-22(20-18-12)11-4-6-21(8-11)16(23)14-10(2)5-7-25-14/h5,7,9,11H,3-4,6,8H2,1-2H3/t11-/m1/s1
InChIKeyCZSBGVVEPRZYOJ-LLVKDONJSA-N
XLogP2.35
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757537
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-phenylmethanone
CID 99757505
[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 91892242
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 99759333
[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 91892103
(3-bromophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892251
(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757649
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 99757513
(3-chlorophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908565
1-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 91891820
(2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891905
3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile
CID 91891818

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 99757613) is [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is CCc1noc(-c2cn([C@@H]3CCN(C(=O)c4sccc4C)C3)nn2)n1.
What is the InChIKey of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is CZSBGVVEPRZYOJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-3-13-17-15(24-19-13)12-9-22(20-18-12)11-4-6-21(8-11)16(23)14-10(2)5-7-25-14/h5,7,9,11H,3-4,6,8H2,1-2H3/t11-/m1/s1.
What are the key properties of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 358.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 99757613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).