1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C12H17N3OS — CID 168670940

IUPAC1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCNc1ccccn1
InChIInChI=1S/C12H17N3OS/c16-12-7-10(9-17)8-15(12)6-5-14-11-3-1-2-4-13-11/h1-4,10,17H,5-9H2,(H,13,14)
InChIKeyPJHCXMOKCUFSFW-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.27
Rot. Bonds5

About 1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670940) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670940
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCNc1ccccn1
InChIInChI=1S/C12H17N3OS/c16-12-7-10(9-17)8-15(12)6-5-14-11-3-1-2-4-13-11/h1-4,10,17H,5-9H2,(H,13,14)
InChIKeyPJHCXMOKCUFSFW-UHFFFAOYSA-N
XLogP1.27
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one
CID 168508263
4-ethynyl-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one
CID 168501619
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one
CID 168504939
1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670978
1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657197
1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670980
[5-oxo-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673732
1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671135
1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670676
4-(hydroxymethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 13422569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670940) is 1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1CCNc1ccccn1.
What is the InChIKey of 1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is PJHCXMOKCUFSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c16-12-7-10(9-17)8-15(12)6-5-14-11-3-1-2-4-13-11/h1-4,10,17H,5-9H2,(H,13,14).
What are the key properties of 1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 251.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).