5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one

C12H17N3O2S — CID 62816359

IUPAC5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one
SMILESNc1ccc(=O)n(CC(=O)N2CCCSCC2)c1
InChIInChI=1S/C12H17N3O2S/c13-10-2-3-11(16)15(8-10)9-12(17)14-4-1-6-18-7-5-14/h2-3,8H,1,4-7,9,13H2
InChIKeyIIUQYEBUTWQYRW-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.40
Rot. Bonds2

About 5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one

5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one (PubChem CID 62816359) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one
PubChem CID62816359
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one
SMILESNc1ccc(=O)n(CC(=O)N2CCCSCC2)c1
InChIInChI=1S/C12H17N3O2S/c13-10-2-3-11(16)15(8-10)9-12(17)14-4-1-6-18-7-5-14/h2-3,8H,1,4-7,9,13H2
InChIKeyIIUQYEBUTWQYRW-UHFFFAOYSA-N
XLogP0.40
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one?
The IUPAC name of 5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one (CID 62816359) is 5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one.
What is the SMILES notation for 5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one?
The canonical SMILES for 5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one is Nc1ccc(=O)n(CC(=O)N2CCCSCC2)c1.
What is the InChIKey of 5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one?
The InChIKey is IIUQYEBUTWQYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c13-10-2-3-11(16)15(8-10)9-12(17)14-4-1-6-18-7-5-14/h2-3,8H,1,4-7,9,13H2.
What are the key properties of 5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one?
5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one has a molecular weight of 267.35 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]pyridin-2-one is sourced from PubChem (CID 62816359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).