1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

C17H23N5OS — CID 95329045

IUPAC1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@@H]1Cn1cncn1)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H23N5OS/c23-17(22-8-2-5-15(22)16-6-3-9-24-16)11-20-7-1-4-14(20)10-21-13-18-12-19-21/h3,6,9,12-15H,1-2,4-5,7-8,10-11H2/t14-,15-/m1/s1
InChIKeyZLBLAZSSWOTIIS-HUUCEWRRSA-N
MW345.47 g/mol
LogP2.17
Rot. Bonds5

About 1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 95329045) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID95329045
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@@H]1Cn1cncn1)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H23N5OS/c23-17(22-8-2-5-15(22)16-6-3-9-24-16)11-20-7-1-4-14(20)10-21-13-18-12-19-21/h3,6,9,12-15H,1-2,4-5,7-8,10-11H2/t14-,15-/m1/s1
InChIKeyZLBLAZSSWOTIIS-HUUCEWRRSA-N
XLogP2.17
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 62039896
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 98763927
N-[(1R)-1-thiophen-2-ylethyl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 129429028
1-(2,3-dihydroindol-1-yl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95337427
(2R)-1-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidine-2-carboxamide
CID 95750565
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95320874
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95609809
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95289284
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47010546
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 98706638
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426024
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94871156

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (CID 95329045) is 1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(CN1CCC[C@@H]1Cn1cncn1)N1CCC[C@@H]1c1cccs1.
What is the InChIKey of 1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZLBLAZSSWOTIIS-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23N5OS/c23-17(22-8-2-5-15(22)16-6-3-9-24-16)11-20-7-1-4-14(20)10-21-13-18-12-19-21/h3,6,9,12-15H,1-2,4-5,7-8,10-11H2/t14-,15-/m1/s1.
What are the key properties of 1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 345.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95329045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).