(2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide

C17H24N2O2S — CID 125139710

IUPAC(2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(=O)N(C)Cc1ccccc1SC)N1CCCC1=O
InChIInChI=1S/C17H24N2O2S/c1-4-14(19-11-7-10-16(19)20)17(21)18(2)12-13-8-5-6-9-15(13)22-3/h5-6,8-9,14H,4,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyHSKBICNWDMUQLD-AWEZNQCLSA-N
MW320.46 g/mol
LogP2.77
Rot. Bonds6

About (2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide

(2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 125139710) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID125139710
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(=O)N(C)Cc1ccccc1SC)N1CCCC1=O
InChIInChI=1S/C17H24N2O2S/c1-4-14(19-11-7-10-16(19)20)17(21)18(2)12-13-8-5-6-9-15(13)22-3/h5-6,8-9,14H,4,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyHSKBICNWDMUQLD-AWEZNQCLSA-N
XLogP2.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of (2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide (CID 125139710) is (2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for (2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide is CC[C@@H](C(=O)N(C)Cc1ccccc1SC)N1CCCC1=O.
What is the InChIKey of (2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is HSKBICNWDMUQLD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-4-14(19-11-7-10-16(19)20)17(21)18(2)12-13-8-5-6-9-15(13)22-3/h5-6,8-9,14H,4,7,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide?
(2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 320.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 125139710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).