2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide

C21H27N3O3S — CID 155950588

IUPAC2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide
SMILESCNC(=O)CC(NC(=O)N1CCCC1CC(O)c1cccs1)c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-22-20(26)14-17(15-7-3-2-4-8-15)23-21(27)24-11-5-9-16(24)13-18(25)19-10-6-12-28-19/h2-4,6-8,10,12,16-18,25H,5,9,11,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyWYOHWECRLADFOX-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.22
Rot. Bonds7

About 2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide

2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide (PubChem CID 155950588) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide
PubChem CID155950588
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide
SMILESCNC(=O)CC(NC(=O)N1CCCC1CC(O)c1cccs1)c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-22-20(26)14-17(15-7-3-2-4-8-15)23-21(27)24-11-5-9-16(24)13-18(25)19-10-6-12-28-19/h2-4,6-8,10,12,16-18,25H,5,9,11,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyWYOHWECRLADFOX-UHFFFAOYSA-N
XLogP3.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018652
4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022288
1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 122137801
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
2-(2-hydroxy-2-phenylethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 111476043
(2R)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxamide
CID 125140445
(2S)-N-(1,3-dimethylpyrazol-4-yl)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidine-1-carboxamide
CID 124621681
2-(2-hydroxy-2-thiophen-2-ylethyl)-N-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxamide
CID 122139751
(2S)-2-(hydroxymethyl)-N-[(1R)-1-phenylpropyl]pyrrolidine-1-carboxamide
CID 14641518
[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone
CID 125140633
(2R)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-(4-methyl-3-oxopyrazin-2-yl)pyrrolidine-1-carboxamide
CID 124617012
1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 124615927

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide (CID 155950588) is 2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide is CNC(=O)CC(NC(=O)N1CCCC1CC(O)c1cccs1)c1ccccc1.
What is the InChIKey of 2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide?
The InChIKey is WYOHWECRLADFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-22-20(26)14-17(15-7-3-2-4-8-15)23-21(27)24-11-5-9-16(24)13-18(25)19-10-6-12-28-19/h2-4,6-8,10,12,16-18,25H,5,9,11,13-14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide?
2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 155950588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).