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

C20H20N6O2S — CID 74222665

IUPAC3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccsc2-n2nccn2)C1
InChIInChI=1S/C20H20N6O2S/c1-13-3-4-16(28-18-14(2)15(11-21)5-7-22-18)12-25(13)19(27)17-6-10-29-20(17)26-23-8-9-24-26/h5-10,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyVNPQSNXVFVZPTG-CZUORRHYSA-N
MW408.49 g/mol
LogP2.98
Rot. Bonds4

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

3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 74222665) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID74222665
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccsc2-n2nccn2)C1
InChIInChI=1S/C20H20N6O2S/c1-13-3-4-16(28-18-14(2)15(11-21)5-7-22-18)12-25(13)19(27)17-6-10-29-20(17)26-23-8-9-24-26/h5-10,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyVNPQSNXVFVZPTG-CZUORRHYSA-N
XLogP2.98
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 74222665) is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccsc2-n2nccn2)C1.
What is the InChIKey of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is VNPQSNXVFVZPTG-CZUORRHYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-13-3-4-16(28-18-14(2)15(11-21)5-7-22-18)12-25(13)19(27)17-6-10-29-20(17)26-23-8-9-24-26/h5-10,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 408.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 74222665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).