3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile

C11H14N4O2S — CID 114083342

IUPAC3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCCS(=O)(=O)CC2)ccc1N
InChIInChI=1S/C11H14N4O2S/c12-8-10-9(13)2-3-11(14-10)15-4-1-6-18(16,17)7-5-15/h2-3H,1,4-7,13H2
InChIKeyIABLASZLQDXRAB-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.16
Rot. Bonds1

About 3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile

3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile (PubChem CID 114083342) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile
PubChem CID114083342
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCCS(=O)(=O)CC2)ccc1N
InChIInChI=1S/C11H14N4O2S/c12-8-10-9(13)2-3-11(14-10)15-4-1-6-18(16,17)7-5-15/h2-3H,1,4-7,13H2
InChIKeyIABLASZLQDXRAB-UHFFFAOYSA-N
XLogP0.16
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile (CID 114083342) is 3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile is N#Cc1nc(N2CCCS(=O)(=O)CC2)ccc1N.
What is the InChIKey of 3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile?
The InChIKey is IABLASZLQDXRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c12-8-10-9(13)2-3-11(14-10)15-4-1-6-18(16,17)7-5-15/h2-3H,1,4-7,13H2.
What are the key properties of 3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile?
3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile has a molecular weight of 266.33 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 114083342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).