2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

C17H24N4OS — CID 95344299

IUPAC2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESC[C@H](NCC(=O)N1CCC[C@@H]1c1cccs1)[C@H](C)n1cccn1
InChIInChI=1S/C17H24N4OS/c1-13(14(2)21-10-5-8-19-21)18-12-17(22)20-9-3-6-15(20)16-7-4-11-23-16/h4-5,7-8,10-11,13-15,18H,3,6,9,12H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyLGYCGYJZGWSPQV-SOUVJXGZSA-N
MW332.47 g/mol
LogP2.85
Rot. Bonds6

About 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 95344299) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
PubChem CID95344299
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESC[C@H](NCC(=O)N1CCC[C@@H]1c1cccs1)[C@H](C)n1cccn1
InChIInChI=1S/C17H24N4OS/c1-13(14(2)21-10-5-8-19-21)18-12-17(22)20-9-3-6-15(20)16-7-4-11-23-16/h4-5,7-8,10-11,13-15,18H,3,6,9,12H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyLGYCGYJZGWSPQV-SOUVJXGZSA-N
XLogP2.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-(3-pyrazol-1-ylazetidin-1-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 95611948
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 62039896
2-(2-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78807944
2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 64914478
2-pyridin-2-ylsulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47110609
2-(2-chloroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199463
2-(1-methylimidazol-2-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188448
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94871156
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43015668
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (CID 95344299) is 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is C[C@H](NCC(=O)N1CCC[C@@H]1c1cccs1)[C@H](C)n1cccn1.
What is the InChIKey of 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is LGYCGYJZGWSPQV-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-13(14(2)21-10-5-8-19-21)18-12-17(22)20-9-3-6-15(20)16-7-4-11-23-16/h4-5,7-8,10-11,13-15,18H,3,6,9,12H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 332.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95344299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).