(3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone

C14H15N3O2S — CID 124892543

IUPAC(3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCSc1cccc(C(=O)N2CC[C@H](c3ncon3)C2)c1
InChIInChI=1S/C14H15N3O2S/c1-20-12-4-2-3-10(7-12)14(18)17-6-5-11(8-17)13-15-9-19-16-13/h2-4,7,9,11H,5-6,8H2,1H3/t11-/m0/s1
InChIKeySNIHBMKISMIEHZ-NSHDSACASA-N
MW289.36 g/mol
LogP2.42
Rot. Bonds3

About (3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone

(3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 124892543) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is (3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID124892543
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name(3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCSc1cccc(C(=O)N2CC[C@H](c3ncon3)C2)c1
InChIInChI=1S/C14H15N3O2S/c1-20-12-4-2-3-10(7-12)14(18)17-6-5-11(8-17)13-15-9-19-16-13/h2-4,7,9,11H,5-6,8H2,1H3/t11-/m0/s1
InChIKeySNIHBMKISMIEHZ-NSHDSACASA-N
XLogP2.42
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone (CID 124892543) is (3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone is CSc1cccc(C(=O)N2CC[C@H](c3ncon3)C2)c1.
What is the InChIKey of (3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SNIHBMKISMIEHZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-20-12-4-2-3-10(7-12)14(18)17-6-5-11(8-17)13-15-9-19-16-13/h2-4,7,9,11H,5-6,8H2,1H3/t11-/m0/s1.
What are the key properties of (3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone?
(3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 289.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanylphenyl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124892543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).