N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide

C20H31N3O2S — CID 156606803

IUPACN,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)C1CC(NC(=O)c2ccc(C)s2)CN1CC=C(C)C
InChIInChI=1S/C20H31N3O2S/c1-6-22(7-2)20(25)17-12-16(13-23(17)11-10-14(3)4)21-19(24)18-9-8-15(5)26-18/h8-10,16-17H,6-7,11-13H2,1-5H3,(H,21,24)
InChIKeyWWELNCGWKLMARP-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.06
Rot. Bonds7

About N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide

N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide (PubChem CID 156606803) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
PubChem CID156606803
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)C1CC(NC(=O)c2ccc(C)s2)CN1CC=C(C)C
InChIInChI=1S/C20H31N3O2S/c1-6-22(7-2)20(25)17-12-16(13-23(17)11-10-14(3)4)21-19(24)18-9-8-15(5)26-18/h8-10,16-17H,6-7,11-13H2,1-5H3,(H,21,24)
InChIKeyWWELNCGWKLMARP-UHFFFAOYSA-N
XLogP3.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 72907895
(2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide
CID 72865853
N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
CID 72873267
(2S,4R)-4-[[3-(dimethylamino)benzoyl]amino]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
CID 72838638
(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide
CID 72883740
N-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 49448028
N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 72852892
N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide
CID 72924623
(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
CID 69123854
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 72883115
(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 72862259
N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 72839233

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide (CID 156606803) is N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide is CCN(CC)C(=O)C1CC(NC(=O)c2ccc(C)s2)CN1CC=C(C)C.
What is the InChIKey of N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is WWELNCGWKLMARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-6-22(7-2)20(25)17-12-16(13-23(17)11-10-14(3)4)21-19(24)18-9-8-15(5)26-18/h8-10,16-17H,6-7,11-13H2,1-5H3,(H,21,24).
What are the key properties of N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 377.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156606803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).