1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C16H22N2O2S — CID 168670404

IUPAC1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CS)CC2=O)ccc1N1CCOCC1
InChIInChI=1S/C16H22N2O2S/c1-12-8-14(18-10-13(11-21)9-16(18)19)2-3-15(12)17-4-6-20-7-5-17/h2-3,8,13,21H,4-7,9-11H2,1H3
InChIKeyUIRVOHNIMAMENS-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.11
Rot. Bonds3

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

1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670404) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670404
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CS)CC2=O)ccc1N1CCOCC1
InChIInChI=1S/C16H22N2O2S/c1-12-8-14(18-10-13(11-21)9-16(18)19)2-3-15(12)17-4-6-20-7-5-17/h2-3,8,13,21H,4-7,9-11H2,1H3
InChIKeyUIRVOHNIMAMENS-UHFFFAOYSA-N
XLogP2.11
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.11
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-sulfanylpyrrolidin-2-one
CID 168708808
1-(3-methyl-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717645
1-[4-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672092
4-chloro-1-(2-methyl-4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168688054
1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672143
4-(bromomethyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168505583
1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670752
1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672180
1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670637
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671536
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-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670404) is 1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1cc(N2CC(CS)CC2=O)ccc1N1CCOCC1.
What is the InChIKey of 1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is UIRVOHNIMAMENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-8-14(18-10-13(11-21)9-16(18)19)2-3-15(12)17-4-6-20-7-5-17/h2-3,8,13,21H,4-7,9-11H2,1H3.
What are the key properties of 1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 306.43 g/mol, XLogP of 2.11, 3 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-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).