4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

C11H13N3OS — CID 87799217

IUPAC4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(N2CCCOCC2)cc[nH]c1=S
InChIInChI=1S/C11H13N3OS/c12-8-9-10(2-3-13-11(9)16)14-4-1-6-15-7-5-14/h2-3H,1,4-7H2,(H,13,16)
InChIKeyZJLVRFPGDWTTNN-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.84
Rot. Bonds1

About 4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 87799217) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID87799217
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(N2CCCOCC2)cc[nH]c1=S
InChIInChI=1S/C11H13N3OS/c12-8-9-10(2-3-13-11(9)16)14-4-1-6-15-7-5-14/h2-3H,1,4-7H2,(H,13,16)
InChIKeyZJLVRFPGDWTTNN-UHFFFAOYSA-N
XLogP1.84
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 87799217) is 4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1c(N2CCCOCC2)cc[nH]c1=S.
What is the InChIKey of 4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is ZJLVRFPGDWTTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-8-9-10(2-3-13-11(9)16)14-4-1-6-15-7-5-14/h2-3H,1,4-7H2,(H,13,16).
What are the key properties of 4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 235.31 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 87799217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).