1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone

C20H18N6O2S — CID 99757560

IUPAC1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1
InChIInChI=1S/C20H18N6O2S/c27-18(10-14-7-9-29-13-14)25-8-6-16(11-25)26-12-17(22-24-26)20-21-19(23-28-20)15-4-2-1-3-5-15/h1-5,7,9,12-13,16H,6,8,10-11H2/t16-/m0/s1
InChIKeyWGMGKEHBRZUQGA-INIZCTEOSA-N
MW406.47 g/mol
LogP3.07
Rot. Bonds5

About 1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 99757560) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID99757560
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1
InChIInChI=1S/C20H18N6O2S/c27-18(10-14-7-9-29-13-14)25-8-6-16(11-25)26-12-17(22-24-26)20-21-19(23-28-20)15-4-2-1-3-5-15/h1-5,7,9,12-13,16H,6,8,10-11H2/t16-/m0/s1
InChIKeyWGMGKEHBRZUQGA-INIZCTEOSA-N
XLogP3.07
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-chlorophenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
CID 99757607
2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
CID 99757499
(3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757537
furan-3-yl-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757540
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 86264897
(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757602
(3-chlorophenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757574
cyclopentyl-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757164
cyclohexyl-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892076
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
(3-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892206
[3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757592

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 99757560) is 1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1.
What is the InChIKey of 1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is WGMGKEHBRZUQGA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N6O2S/c27-18(10-14-7-9-29-13-14)25-8-6-16(11-25)26-12-17(22-24-26)20-21-19(23-28-20)15-4-2-1-3-5-15/h1-5,7,9,12-13,16H,6,8,10-11H2/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 406.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 99757560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).