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

C25H28N4O2S — CID 45208504

IUPACN-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide
SMILESCSc1ccc(CC2(CCC(=O)N(C)Cc3ccc4nccnc4c3)CCC(=O)N2)cc1
InChIInChI=1S/C25H28N4O2S/c1-29(17-19-5-8-21-22(15-19)27-14-13-26-21)24(31)10-12-25(11-9-23(30)28-25)16-18-3-6-20(32-2)7-4-18/h3-8,13-15H,9-12,16-17H2,1-2H3,(H,28,30)
InChIKeyQPRSCXRTDMOEAB-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.98
Rot. Bonds8

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

N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide (PubChem CID 45208504) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide.

Molecular Properties

Compound NameN-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide
PubChem CID45208504
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide
SMILESCSc1ccc(CC2(CCC(=O)N(C)Cc3ccc4nccnc4c3)CCC(=O)N2)cc1
InChIInChI=1S/C25H28N4O2S/c1-29(17-19-5-8-21-22(15-19)27-14-13-26-21)24(31)10-12-25(11-9-23(30)28-25)16-18-3-6-20(32-2)7-4-18/h3-8,13-15H,9-12,16-17H2,1-2H3,(H,28,30)
InChIKeyQPRSCXRTDMOEAB-UHFFFAOYSA-N
XLogP3.98
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 45168528
3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide
CID 45240828
3-[(2S)-2-benzyl-5-oxopyrrolidin-2-yl]-N-methyl-N-(quinolin-5-ylmethyl)propanamide
CID 26349743
3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
CID 45244552
N-methyl-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 42471156
N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
CID 42541591
3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
CID 125161883
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(2S)-2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 42434983
N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(1,2-oxazol-5-ylmethyl)propanamide
CID 126463504
N-(2,3-dihydro-1H-inden-2-yl)-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45241782
3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
CID 45179174
3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide
CID 42406204

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide?
The IUPAC name of N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide (CID 45208504) is N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide.
What is the SMILES notation for N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide?
The canonical SMILES for N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide is CSc1ccc(CC2(CCC(=O)N(C)Cc3ccc4nccnc4c3)CCC(=O)N2)cc1.
What is the InChIKey of N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide?
The InChIKey is QPRSCXRTDMOEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-29(17-19-5-8-21-22(15-19)27-14-13-26-21)24(31)10-12-25(11-9-23(30)28-25)16-18-3-6-20(32-2)7-4-18/h3-8,13-15H,9-12,16-17H2,1-2H3,(H,28,30).
What are the key properties of N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide?
N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide has a molecular weight of 448.59 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide is sourced from PubChem (CID 45208504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).