(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one

C16H19FN2O2S — CID 95740508

IUPAC(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@H](C(=O)N2CCSCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O2S/c1-18-14(20)10-13(16(21)19-6-8-22-9-7-19)15(18)11-2-4-12(17)5-3-11/h2-5,13,15H,6-10H2,1H3/t13-,15+/m0/s1
InChIKeySGWJEPYZMIFVKF-DZGCQCFKSA-N
MW322.41 g/mol
LogP1.92
Rot. Bonds2

About (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one

(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one (PubChem CID 95740508) has the molecular formula C16H19FN2O2S and a molecular weight of 322.41 g/mol. Its IUPAC name is (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
PubChem CID95740508
Molecular FormulaC16H19FN2O2S
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Name(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@H](C(=O)N2CCSCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O2S/c1-18-14(20)10-13(16(21)19-6-8-22-9-7-19)15(18)11-2-4-12(17)5-3-11/h2-5,13,15H,6-10H2,1H3/t13-,15+/m0/s1
InChIKeySGWJEPYZMIFVKF-DZGCQCFKSA-N
XLogP1.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
CID 97457264
5-(4-fluorophenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 71689611
(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 95740393
1-[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402131
1-[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512274
1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402132
(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 124776857
(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one
CID 97457246
(5R,6S)-6-(3-fluorophenyl)-1-methyl-5-(thiomorpholine-4-carbonyl)piperidin-2-one
CID 95740180
(5S,6R)-6-(4-fluorophenyl)-1-methyl-5-(morpholine-4-carbonyl)piperidin-2-one
CID 97457697
(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide
CID 97246151
(4R,5R)-5-(3-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 95740527

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one (CID 95740508) is (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one is CN1C(=O)C[C@H](C(=O)N2CCSCC2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
The InChIKey is SGWJEPYZMIFVKF-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-18-14(20)10-13(16(21)19-6-8-22-9-7-19)15(18)11-2-4-12(17)5-3-11/h2-5,13,15H,6-10H2,1H3/t13-,15+/m0/s1.
What are the key properties of (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one has a molecular weight of 322.41 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 95740508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).