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

C20H18N6O2S — CID 99757537

IUPAC(3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccsc1C(=O)N1CC[C@@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1
InChIInChI=1S/C20H18N6O2S/c1-13-8-10-29-17(13)20(27)25-9-7-15(11-25)26-12-16(22-24-26)19-21-18(23-28-19)14-5-3-2-4-6-14/h2-6,8,10,12,15H,7,9,11H2,1H3/t15-/m1/s1
InChIKeyZTYUPFCTYUFTFZ-OAHLLOKOSA-N
MW406.47 g/mol
LogP3.45
Rot. Bonds4

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

(3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 99757537) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
PubChem CID99757537
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name(3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccsc1C(=O)N1CC[C@@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1
InChIInChI=1S/C20H18N6O2S/c1-13-8-10-29-17(13)20(27)25-9-7-15(11-25)26-12-16(22-24-26)19-21-18(23-28-19)14-5-3-2-4-6-14/h2-6,8,10,12,15H,7,9,11H2,1H3/t15-/m1/s1
InChIKeyZTYUPFCTYUFTFZ-OAHLLOKOSA-N
XLogP3.45
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (CID 99757537) is (3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is Cc1ccsc1C(=O)N1CC[C@@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1.
What is the InChIKey of (3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is ZTYUPFCTYUFTFZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-13-8-10-29-17(13)20(27)25-9-7-15(11-25)26-12-16(22-24-26)19-21-18(23-28-19)14-5-3-2-4-6-14/h2-6,8,10,12,15H,7,9,11H2,1H3/t15-/m1/s1.
What are the key properties of (3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
(3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 406.47 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99757537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).