1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one

C16H22N2OS — CID 104512509

IUPAC1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(Cc2ccc(C#CCN)s2)C1
InChIInChI=1S/C16H22N2OS/c1-16(2,3)12-9-15(19)18(10-12)11-14-7-6-13(20-14)5-4-8-17/h6-7,12H,8-11,17H2,1-3H3
InChIKeyJSOZPVUPNUDHSU-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.45
Rot. Bonds2

About 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one

1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one (PubChem CID 104512509) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one
PubChem CID104512509
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(Cc2ccc(C#CCN)s2)C1
InChIInChI=1S/C16H22N2OS/c1-16(2,3)12-9-15(19)18(10-12)11-14-7-6-13(20-14)5-4-8-17/h6-7,12H,8-11,17H2,1-3H3
InChIKeyJSOZPVUPNUDHSU-UHFFFAOYSA-N
XLogP2.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512539
3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310749
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
CID 62928401
4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
CID 168501340
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 79935633
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one
CID 62962135
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]cyclopentanesulfonamide
CID 105361565
3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 62777446
1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510947
4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 104511923
4-tert-butyl-1-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-2-one
CID 104512795
2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one
CID 105062000

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one (CID 104512509) is 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one is CC(C)(C)C1CC(=O)N(Cc2ccc(C#CCN)s2)C1.
What is the InChIKey of 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one?
The InChIKey is JSOZPVUPNUDHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-16(2,3)12-9-15(19)18(10-12)11-14-7-6-13(20-14)5-4-8-17/h6-7,12H,8-11,17H2,1-3H3.
What are the key properties of 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one?
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one has a molecular weight of 290.43 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104512509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).