3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide

C20H23FN2O2S — CID 42169478

IUPAC3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
SMILESCN(Cc1ccsc1)C(=O)CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1
InChIInChI=1S/C20H23FN2O2S/c1-23(13-16-8-11-26-14-16)19(25)7-10-20(9-6-18(24)22-20)12-15-2-4-17(21)5-3-15/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3,(H,22,24)/t20-/m0/s1
InChIKeyGNLIXEZQAXOKMT-FQEVSTJZSA-N
MW374.48 g/mol
LogP3.52
Rot. Bonds7

About 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide

3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide (PubChem CID 42169478) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
PubChem CID42169478
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
SMILESCN(Cc1ccsc1)C(=O)CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1
InChIInChI=1S/C20H23FN2O2S/c1-23(13-16-8-11-26-14-16)19(25)7-10-20(9-6-18(24)22-20)12-15-2-4-17(21)5-3-15/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3,(H,22,24)/t20-/m0/s1
InChIKeyGNLIXEZQAXOKMT-FQEVSTJZSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Proline scaffold, 28
CID 42618125
N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2-phenylacetamide
CID 7809163
N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylacetamide
CID 8013080
Rac-4-phenyl-8-(1-thiophen-3-yl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11188596
4-(4-Fluoro-phenyl)-8-(1-thiophen-2-yl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11269915
4-(4-Fluoro-phenyl)-8-(1-thiophen-3-yl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11441323
Rac-4-propyl-8-(1-thiophen-2-yl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 44414888
N-ethyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 67512015
2-Butyl-8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-1-one
CID 118662183
Proline scaffold, 32
CID 42618129
N-(2-fluorobenzyl)-2-(2-thienyl)acetamide
CID 1246492
N-[2-(4-fluorophenyl)ethyl]-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 2608928

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The IUPAC name of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide (CID 42169478) is 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The canonical SMILES for 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide is CN(Cc1ccsc1)C(=O)CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1.
What is the InChIKey of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The InChIKey is GNLIXEZQAXOKMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-23(13-16-8-11-26-14-16)19(25)7-10-20(9-6-18(24)22-20)12-15-2-4-17(21)5-3-15/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3,(H,22,24)/t20-/m0/s1.
What are the key properties of 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide has a molecular weight of 374.48 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide is sourced from PubChem (CID 42169478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).