1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C16H22N2OS — CID 168671103

IUPAC1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1ccccc1N1CCCC1
InChIInChI=1S/C16H22N2OS/c19-16-9-13(12-20)10-18(16)11-14-5-1-2-6-15(14)17-7-3-4-8-17/h1-2,5-6,13,20H,3-4,7-12H2
InChIKeyXYPGYOFFDKYRNL-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.57
Rot. Bonds4

About 1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671103) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671103
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1ccccc1N1CCCC1
InChIInChI=1S/C16H22N2OS/c19-16-9-13(12-20)10-18(16)11-14-5-1-2-6-15(14)17-7-3-4-8-17/h1-2,5-6,13,20H,3-4,7-12H2
InChIKeyXYPGYOFFDKYRNL-UHFFFAOYSA-N
XLogP2.57
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671108
[1-[(2-morpholin-4-ylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676614
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
1-(1H-indol-7-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671119
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051
1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671055
1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
4-(aminomethyl)-1-[(2-ethylphenyl)methyl]pyrrolidin-2-one
CID 64695007
1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671137
methyl 1-[(2-morpholin-4-ylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694285
1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670896
2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 10106013

Frequently Asked Questions

What is the IUPAC name of 1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671103) is 1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1Cc1ccccc1N1CCCC1.
What is the InChIKey of 1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is XYPGYOFFDKYRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c19-16-9-13(12-20)10-18(16)11-14-5-1-2-6-15(14)17-7-3-4-8-17/h1-2,5-6,13,20H,3-4,7-12H2.
What are the key properties of 1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 290.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).