2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile

C19H19N7O2S — CID 71526303

IUPAC2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1nsc(-n2nccn2)c1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C
InChIInChI=1S/C19H19N7O2S/c1-12-3-4-15(28-16-9-14(10-20)5-6-21-16)11-25(12)18(27)17-13(2)24-29-19(17)26-22-7-8-23-26/h5-9,12,15H,3-4,11H2,1-2H3/t12-,15-/m1/s1
InChIKeyKDDQFQKQHLWMPA-IUODEOHRSA-N
MW409.48 g/mol
LogP2.37
Rot. Bonds4

About 2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile

2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 71526303) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID71526303
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1nsc(-n2nccn2)c1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C
InChIInChI=1S/C19H19N7O2S/c1-12-3-4-15(28-16-9-14(10-20)5-6-21-16)11-25(12)18(27)17-13(2)24-29-19(17)26-22-7-8-23-26/h5-9,12,15H,3-4,11H2,1-2H3/t12-,15-/m1/s1
InChIKeyKDDQFQKQHLWMPA-IUODEOHRSA-N
XLogP2.37
TPSA109.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 71526303) is 2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is Cc1nsc(-n2nccn2)c1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is KDDQFQKQHLWMPA-IUODEOHRSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-12-3-4-15(28-16-9-14(10-20)5-6-21-16)11-25(12)18(27)17-13(2)24-29-19(17)26-22-7-8-23-26/h5-9,12,15H,3-4,11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 409.48 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-[3-methyl-5-(triazol-2-yl)-1,2-thiazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 71526303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).