3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide

C25H27N3O2S — CID 45240828

IUPAC3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide
SMILESCSc1ccc(CC2(CCC(=O)NCc3ccc4ncccc4c3)CCC(=O)N2)cc1
InChIInChI=1S/C25H27N3O2S/c1-31-21-7-4-18(5-8-21)16-25(13-11-24(30)28-25)12-10-23(29)27-17-19-6-9-22-20(15-19)3-2-14-26-22/h2-9,14-15H,10-13,16-17H2,1H3,(H,27,29)(H,28,30)
InChIKeyAGYIGKILFXFNNL-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.24
Rot. Bonds8

About 3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide

3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide (PubChem CID 45240828) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide
PubChem CID45240828
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide
SMILESCSc1ccc(CC2(CCC(=O)NCc3ccc4ncccc4c3)CCC(=O)N2)cc1
InChIInChI=1S/C25H27N3O2S/c1-31-21-7-4-18(5-8-21)16-25(13-11-24(30)28-25)12-10-23(29)27-17-19-6-9-22-20(15-19)3-2-14-26-22/h2-9,14-15H,10-13,16-17H2,1H3,(H,27,29)(H,28,30)
InChIKeyAGYIGKILFXFNNL-UHFFFAOYSA-N
XLogP4.24
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-5-(quinolin-6-ylmethyl)pyrrolidin-2-one
CID 104687440
N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide
CID 45208504
N-(2,3-dihydro-1H-inden-2-yl)-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45241782
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42463618
3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide
CID 42406204
3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135907220
N-[(2-fluorophenyl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 45179274
N-[(3-methyl-2-pyridinyl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 45219444
3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 45191753
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(2S)-2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 42210774
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
CID 42371762
N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42499256

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide?
The IUPAC name of 3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide (CID 45240828) is 3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide.
What is the SMILES notation for 3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide?
The canonical SMILES for 3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide is CSc1ccc(CC2(CCC(=O)NCc3ccc4ncccc4c3)CCC(=O)N2)cc1.
What is the InChIKey of 3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide?
The InChIKey is AGYIGKILFXFNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-31-21-7-4-18(5-8-21)16-25(13-11-24(30)28-25)12-10-23(29)27-17-19-6-9-22-20(15-19)3-2-14-26-22/h2-9,14-15H,10-13,16-17H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide?
3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide has a molecular weight of 433.58 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide is sourced from PubChem (CID 45240828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).