2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile

C19H18N6OS2 — CID 118167442

IUPAC2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C19H18N6OS2/c1-13-2-3-15(28-17-10-14(11-20)4-6-21-17)12-24(13)18(26)16-5-9-27-19(16)25-22-7-8-23-25/h4-10,13,15H,2-3,12H2,1H3/t13-,15-/m1/s1
InChIKeyZBXOYNVPFOVQIK-UKRRQHHQSA-N
MW410.53 g/mol
LogP3.38
Rot. Bonds4

About 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile

2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 118167442) has the molecular formula C19H18N6OS2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
PubChem CID118167442
Molecular FormulaC19H18N6OS2
Molecular Weight410.53 g/mol
Exact Mass410.10
IUPAC Name2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C19H18N6OS2/c1-13-2-3-15(28-17-10-14(11-20)4-6-21-17)12-24(13)18(26)16-5-9-27-19(16)25-22-7-8-23-25/h4-10,13,15H,2-3,12H2,1H3/t13-,15-/m1/s1
InChIKeyZBXOYNVPFOVQIK-UKRRQHHQSA-N
XLogP3.38
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile (CID 118167442) is 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccsc1-n1nccn1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is ZBXOYNVPFOVQIK-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H18N6OS2/c1-13-2-3-15(28-17-10-14(11-20)4-6-21-17)12-24(13)18(26)16-5-9-27-19(16)25-22-7-8-23-25/h4-10,13,15H,2-3,12H2,1H3/t13-,15-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 410.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 118167442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).