1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C16H22N2O2S — CID 168672143

IUPAC1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C16H22N2O2S/c19-16-9-14(12-21)11-18(16)15-3-1-2-13(8-15)10-17-4-6-20-7-5-17/h1-3,8,14,21H,4-7,9-12H2
InChIKeyRPGYEXMQMSRYEW-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.80
Rot. Bonds4

About 1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672143) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672143
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C16H22N2O2S/c19-16-9-14(12-21)11-18(16)15-3-1-2-13(8-15)10-17-4-6-20-7-5-17/h1-3,8,14,21H,4-7,9-12H2
InChIKeyRPGYEXMQMSRYEW-UHFFFAOYSA-N
XLogP1.80
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672092
[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683138
[1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674395
1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670404
1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672180
[5-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methanesulfonamide
CID 168683137
4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168658386
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-[3-(morpholin-4-ylmethyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122653876
5-oxo-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonamide
CID 168719381
4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
1-(3-aminophenyl)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one
CID 123603655

Frequently Asked Questions

What is the IUPAC name of 1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672143) is 1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1cccc(CN2CCOCC2)c1.
What is the InChIKey of 1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is RPGYEXMQMSRYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-16-9-14(12-21)11-18(16)15-3-1-2-13(8-15)10-17-4-6-20-7-5-17/h1-3,8,14,21H,4-7,9-12H2.
What are the key properties of 1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 306.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).