5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one

C12H19N3O3S — CID 43648514

IUPAC5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one
SMILESCN(CCn1cc(N)ccc1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O3S/c1-14(11-4-7-19(17,18)9-11)5-6-15-8-10(13)2-3-12(15)16/h2-3,8,11H,4-7,9,13H2,1H3
InChIKeyAVVLTQYAFPHYEO-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.45
Rot. Bonds4

About 5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one

5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one (PubChem CID 43648514) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one
PubChem CID43648514
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one
SMILESCN(CCn1cc(N)ccc1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O3S/c1-14(11-4-7-19(17,18)9-11)5-6-15-8-10(13)2-3-12(15)16/h2-3,8,11H,4-7,9,13H2,1H3
InChIKeyAVVLTQYAFPHYEO-UHFFFAOYSA-N
XLogP-0.45
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one?
The IUPAC name of 5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one (CID 43648514) is 5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one.
What is the SMILES notation for 5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one?
The canonical SMILES for 5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one is CN(CCn1cc(N)ccc1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one?
The InChIKey is AVVLTQYAFPHYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-14(11-4-7-19(17,18)9-11)5-6-15-8-10(13)2-3-12(15)16/h2-3,8,11H,4-7,9,13H2,1H3.
What are the key properties of 5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one?
5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one has a molecular weight of 285.37 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]pyridin-2-one is sourced from PubChem (CID 43648514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).