4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile

C13H17N3OS — CID 87798967

IUPAC4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCOC[C@H]1CCCN(c2cc[nH]c(=S)c2C#N)C1
InChIInChI=1S/C13H17N3OS/c1-17-9-10-3-2-6-16(8-10)12-4-5-15-13(18)11(12)7-14/h4-5,10H,2-3,6,8-9H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyUCJJKDJKEAMAOL-JTQLQIEISA-N
MW263.37 g/mol
LogP2.48
Rot. Bonds3

About 4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile

4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 87798967) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID87798967
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCOC[C@H]1CCCN(c2cc[nH]c(=S)c2C#N)C1
InChIInChI=1S/C13H17N3OS/c1-17-9-10-3-2-6-16(8-10)12-4-5-15-13(18)11(12)7-14/h4-5,10H,2-3,6,8-9H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyUCJJKDJKEAMAOL-JTQLQIEISA-N
XLogP2.48
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.48
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-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 87798967) is 4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is COC[C@H]1CCCN(c2cc[nH]c(=S)c2C#N)C1.
What is the InChIKey of 4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is UCJJKDJKEAMAOL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3OS/c1-17-9-10-3-2-6-16(8-10)12-4-5-15-13(18)11(12)7-14/h4-5,10H,2-3,6,8-9H2,1H3,(H,15,18)/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 263.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 87798967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).