1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one

C18H24N2O2S — CID 96569032

IUPAC1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCSC[C@H]1CCN(C(=O)c2cc(C)ccc2N2CCCC2=O)C1
InChIInChI=1S/C18H24N2O2S/c1-13-5-6-16(20-8-3-4-17(20)21)15(10-13)18(22)19-9-7-14(11-19)12-23-2/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyHICQJOZMWQLTSR-AWEZNQCLSA-N
MW332.47 g/mol
LogP2.95
Rot. Bonds4

About 1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one

1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 96569032) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID96569032
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCSC[C@H]1CCN(C(=O)c2cc(C)ccc2N2CCCC2=O)C1
InChIInChI=1S/C18H24N2O2S/c1-13-5-6-16(20-8-3-4-17(20)21)15(10-13)18(22)19-9-7-14(11-19)12-23-2/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyHICQJOZMWQLTSR-AWEZNQCLSA-N
XLogP2.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(2-oxopyrrolidin-1-yl)-N-propylbenzamide
CID 25161923
3-(methylsulfanylmethyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 8135643
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24979972
5-(Morpholin-4-yl)pentyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385624
2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385661
4-{[2-(4-Fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl}benzoic acid
CID 130386061
1-[5-(1-pyrrolidinylcarbonyl)-2,3-dihydro-1H-indol-1-yl]-1-ethanone
CID 29262824
1-Ethyl-5-(pyrrolidine-1-carbonyl)-2,3-dihydro-1H-indol-2-one
CID 53014653
1-Propyl-5-(pyrrolidine-1-carbonyl)-2,3-dihydro-1H-indol-2-one
CID 53014659
2-Methyl-1-[5-(pyrrolidine-1-carbonyl)-2,3-dihydro-1H-indol-1-YL]propan-1-one
CID 53016112
1-methyl-5-(1-pyrrolidinylcarbonyl)-1,3-dihydro-2H-indol-2-one
CID 71684306
(4S)-1-(2,4-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 26615669

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one (CID 96569032) is 1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one is CSC[C@H]1CCN(C(=O)c2cc(C)ccc2N2CCCC2=O)C1.
What is the InChIKey of 1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is HICQJOZMWQLTSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-13-5-6-16(20-8-3-4-17(20)21)15(10-13)18(22)19-9-7-14(11-19)12-23-2/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 332.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 96569032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).