2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide

C17H21N3O2S — CID 124621868

IUPAC2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide
SMILESCc1cc(C)c(N2CC[C@H](NC(=O)CSCC#N)C2=O)c(C)c1
InChIInChI=1S/C17H21N3O2S/c1-11-8-12(2)16(13(3)9-11)20-6-4-14(17(20)22)19-15(21)10-23-7-5-18/h8-9,14H,4,6-7,10H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyJQHGHZBGTZJVQV-AWEZNQCLSA-N
MW331.44 g/mol
LogP2.09
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide

2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 124621868) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide
PubChem CID124621868
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide
SMILESCc1cc(C)c(N2CC[C@H](NC(=O)CSCC#N)C2=O)c(C)c1
InChIInChI=1S/C17H21N3O2S/c1-11-8-12(2)16(13(3)9-11)20-6-4-14(17(20)22)19-15(21)10-23-7-5-18/h8-9,14H,4,6-7,10H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyJQHGHZBGTZJVQV-AWEZNQCLSA-N
XLogP2.09
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-N-[(3R)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]azetidine-1-carboxamide
CID 124622078
2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid
CID 122066328
5-methyl-1-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122123586
2-(cyanomethylsulfanyl)-N-cyclohexylacetamide
CID 60746455
(3S)-3-(thiadiazol-4-ylmethylamino)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
CID 99824948
1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]-3-methylurea
CID 53014861
N-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]-2,4-dimethylbenzamide
CID 71838984
N-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 102560759
2-cyano-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]acetamide
CID 86798243
N-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide
CID 71839005
N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide
CID 124605853
2-[2-[[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 120551490

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide (CID 124621868) is 2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide is Cc1cc(C)c(N2CC[C@H](NC(=O)CSCC#N)C2=O)c(C)c1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is JQHGHZBGTZJVQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-8-12(2)16(13(3)9-11)20-6-4-14(17(20)22)19-15(21)10-23-7-5-18/h8-9,14H,4,6-7,10H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of 2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide?
2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 331.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[(3S)-2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 124621868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).