(4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one

C17H22N2O2S — CID 97457264

IUPAC(4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
SMILESCc1ccc([C@H]2[C@H](C(=O)N3CCSCC3)CC(=O)N2C)cc1
InChIInChI=1S/C17H22N2O2S/c1-12-3-5-13(6-4-12)16-14(11-15(20)18(16)2)17(21)19-7-9-22-10-8-19/h3-6,14,16H,7-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyYJAIDNNEJWYEID-ZBFHGGJFSA-N
MW318.44 g/mol
LogP2.09
Rot. Bonds2

About (4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one

(4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one (PubChem CID 97457264) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
PubChem CID97457264
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
SMILESCc1ccc([C@H]2[C@H](C(=O)N3CCSCC3)CC(=O)N2C)cc1
InChIInChI=1S/C17H22N2O2S/c1-12-3-5-13(6-4-12)16-14(11-15(20)18(16)2)17(21)19-7-9-22-10-8-19/h3-6,14,16H,7-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyYJAIDNNEJWYEID-ZBFHGGJFSA-N
XLogP2.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
CID 95740508
(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one
CID 97457246
(4S,5S)-1-methyl-5-(4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 98881750
5-(4-fluorophenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 71689611
(5R,6S)-1-methyl-6-(4-methylphenyl)-5-(piperidine-1-carbonyl)piperidin-2-one
CID 95738417
(5R,6R)-1-methyl-6-(4-methylphenyl)-5-(piperidine-1-carbonyl)piperidin-2-one
CID 95738418
(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
N,N-diethyl-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 75538140
5-(3,4-dimethoxyphenyl)-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 70595524

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one (CID 97457264) is (4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one is Cc1ccc([C@H]2[C@H](C(=O)N3CCSCC3)CC(=O)N2C)cc1.
What is the InChIKey of (4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
The InChIKey is YJAIDNNEJWYEID-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12-3-5-13(6-4-12)16-14(11-15(20)18(16)2)17(21)19-7-9-22-10-8-19/h3-6,14,16H,7-11H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
(4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one has a molecular weight of 318.44 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 97457264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).