1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one

C15H20N2O2S — CID 168708808

IUPAC1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one
SMILESCc1cc(N2CC(S)CC2=O)ccc1N1CCOCC1
InChIInChI=1S/C15H20N2O2S/c1-11-8-12(17-10-13(20)9-15(17)18)2-3-14(11)16-4-6-19-7-5-16/h2-3,8,13,20H,4-7,9-10H2,1H3
InChIKeyZODIFVQEKHLXEP-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.87
Rot. Bonds2

About 1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one

1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168708808) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168708808
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one
SMILESCc1cc(N2CC(S)CC2=O)ccc1N1CCOCC1
InChIInChI=1S/C15H20N2O2S/c1-11-8-12(17-10-13(20)9-15(17)18)2-3-14(11)16-4-6-19-7-5-16/h2-3,8,13,20H,4-7,9-10H2,1H3
InChIKeyZODIFVQEKHLXEP-UHFFFAOYSA-N
XLogP1.87
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670404
1-(3-methyl-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717645
4-chloro-1-(2-methyl-4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168688054
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909
3-methyl-4-morpholin-4-ylaniline
CID 10607787
1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one
CID 168709157
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
1-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-morpholin-4-yl-2,3-dihydropyridin-6-one
CID 118086872
methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50878841
1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709013
1-(6-chloro-5-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168709041
5-ethyl-3-(4-morpholin-4-yl-3-phosphanylphenyl)-1,3-oxazolidin-2-one
CID 144591667

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one (CID 168708808) is 1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one is Cc1cc(N2CC(S)CC2=O)ccc1N1CCOCC1.
What is the InChIKey of 1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is ZODIFVQEKHLXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11-8-12(17-10-13(20)9-15(17)18)2-3-14(11)16-4-6-19-7-5-16/h2-3,8,13,20H,4-7,9-10H2,1H3.
What are the key properties of 1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one?
1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 292.40 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).