(4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

C13H14BrN3O2S — CID 136548803

IUPAC(4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1noc(C2CCN(C(=O)c3cc(Br)c(C)s3)C2)n1
InChIInChI=1S/C13H14BrN3O2S/c1-7-10(14)5-11(20-7)13(18)17-4-3-9(6-17)12-15-8(2)16-19-12/h5,9H,3-4,6H2,1-2H3
InChIKeyIECKWYPCJSMLLA-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.14
Rot. Bonds2

About (4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

(4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 136548803) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is (4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID136548803
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name(4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1noc(C2CCN(C(=O)c3cc(Br)c(C)s3)C2)n1
InChIInChI=1S/C13H14BrN3O2S/c1-7-10(14)5-11(20-7)13(18)17-4-3-9(6-17)12-15-8(2)16-19-12/h5,9H,3-4,6H2,1-2H3
InChIKeyIECKWYPCJSMLLA-UHFFFAOYSA-N
XLogP3.14
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethylphenyl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129348913
(2-chloro-4,5-dimethylphenyl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129491670
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 56818669
[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 118780101
(3-methoxy-4-methylphenyl)-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129346819
(3-methoxy-4-methylphenyl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129346818
(5-methyl-1H-imidazol-2-yl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125172460
(5-chlorothiophen-2-yl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 136577922
(5-bromo-3-pyridinyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 51120868
5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 136548886
(2,3-dimethylphenyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128988584
(2,5-dichlorothiophen-3-yl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 94526769

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 136548803) is (4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is Cc1noc(C2CCN(C(=O)c3cc(Br)c(C)s3)C2)n1.
What is the InChIKey of (4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is IECKWYPCJSMLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-7-10(14)5-11(20-7)13(18)17-4-3-9(6-17)12-15-8(2)16-19-12/h5,9H,3-4,6H2,1-2H3.
What are the key properties of (4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
(4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 356.25 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methylthiophen-2-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 136548803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).