N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide

C13H16N2O2S — CID 168669971

IUPACN-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide
SMILESCNC(=O)c1ccccc1N1CC(CS)CC1=O
InChIInChI=1S/C13H16N2O2S/c1-14-13(17)10-4-2-3-5-11(10)15-7-9(8-18)6-12(15)16/h2-5,9,18H,6-8H2,1H3,(H,14,17)
InChIKeyQYQBYPKIMWXAIE-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.33
Rot. Bonds3

About N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide

N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide (PubChem CID 168669971) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide
PubChem CID168669971
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide
SMILESCNC(=O)c1ccccc1N1CC(CS)CC1=O
InChIInChI=1S/C13H16N2O2S/c1-14-13(17)10-4-2-3-5-11(10)15-7-9(8-18)6-12(15)16/h2-5,9,18H,6-8H2,1H3,(H,14,17)
InChIKeyQYQBYPKIMWXAIE-UHFFFAOYSA-N
XLogP1.33
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168662246
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168503974
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide
CID 168504361
methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670048
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzohydrazide
CID 168663727
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-N-tert-butylbenzamide
CID 168659058
tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669589
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671710
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671773

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide?
The IUPAC name of N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide (CID 168669971) is N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide is CNC(=O)c1ccccc1N1CC(CS)CC1=O.
What is the InChIKey of N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide?
The InChIKey is QYQBYPKIMWXAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-14-13(17)10-4-2-3-5-11(10)15-7-9(8-18)6-12(15)16/h2-5,9,18H,6-8H2,1H3,(H,14,17).
What are the key properties of N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide?
N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide has a molecular weight of 264.35 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 168669971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).