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

C18H17N7O2S — CID 71526301

IUPAC2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1nscc1-n1nccn1
InChIInChI=1S/C18H17N7O2S/c1-12-2-3-14(27-16-8-13(9-19)4-5-20-16)10-24(12)18(26)17-15(11-28-23-17)25-21-6-7-22-25/h4-8,11-12,14H,2-3,10H2,1H3/t12-,14-/m1/s1
InChIKeyUVXNZJKFZZZYDT-TZMCWYRMSA-N
MW395.45 g/mol
LogP2.06
Rot. Bonds4

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

2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 71526301) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID71526301
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1nscc1-n1nccn1
InChIInChI=1S/C18H17N7O2S/c1-12-2-3-14(27-16-8-13(9-19)4-5-20-16)10-24(12)18(26)17-15(11-28-23-17)25-21-6-7-22-25/h4-8,11-12,14H,2-3,10H2,1H3/t12-,14-/m1/s1
InChIKeyUVXNZJKFZZZYDT-TZMCWYRMSA-N
XLogP2.06
TPSA109.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.06
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-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 71526301) is 2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1nscc1-n1nccn1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is UVXNZJKFZZZYDT-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H17N7O2S/c1-12-2-3-14(27-16-8-13(9-19)4-5-20-16)10-24(12)18(26)17-15(11-28-23-17)25-21-6-7-22-25/h4-8,11-12,14H,2-3,10H2,1H3/t12-,14-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 395.45 g/mol, XLogP of 2.06, 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-[4-(triazol-2-yl)-1,2-thiazole-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 71526301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).