2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile

C21H19ClN6OS — CID 118167418

IUPAC2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccc(Cl)cc1-n1nccn1
InChIInChI=1S/C21H19ClN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-5-3-16(22)11-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
InChIKeyDBKYHZCQZZBBQG-RHSMWYFYSA-N
MW438.94 g/mol
LogP3.97
Rot. Bonds4

About 2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile

2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 118167418) has the molecular formula C21H19ClN6OS and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
PubChem CID118167418
Molecular FormulaC21H19ClN6OS
Molecular Weight438.94 g/mol
Exact Mass438.10
IUPAC Name2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccc(Cl)cc1-n1nccn1
InChIInChI=1S/C21H19ClN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-5-3-16(22)11-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
InChIKeyDBKYHZCQZZBBQG-RHSMWYFYSA-N
XLogP3.97
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile (CID 118167418) is 2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccc(Cl)cc1-n1nccn1.
What is the InChIKey of 2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is DBKYHZCQZZBBQG-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H19ClN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-5-3-16(22)11-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 438.94 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 118167418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).