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

C22H22N6OS — CID 122653771

IUPAC4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile
SMILESCc1ccnc(S[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1C#N
InChIInChI=1S/C22H22N6OS/c1-15-9-10-24-21(19(15)13-23)30-17-8-7-16(2)27(14-17)22(29)18-5-3-4-6-20(18)28-25-11-12-26-28/h3-6,9-12,16-17H,7-8,14H2,1-2H3/t16-,17-/m1/s1
InChIKeyABZHSBSEMRQVKS-IAGOWNOFSA-N
MW418.53 g/mol
LogP3.63
Rot. Bonds4

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

4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile (PubChem CID 122653771) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile
PubChem CID122653771
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile
SMILESCc1ccnc(S[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1C#N
InChIInChI=1S/C22H22N6OS/c1-15-9-10-24-21(19(15)13-23)30-17-8-7-16(2)27(14-17)22(29)18-5-3-4-6-20(18)28-25-11-12-26-28/h3-6,9-12,16-17H,7-8,14H2,1-2H3/t16-,17-/m1/s1
InChIKeyABZHSBSEMRQVKS-IAGOWNOFSA-N
XLogP3.63
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile with MolForge

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Related Compounds

4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
CID 123507857
2-[1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methylpyridine-3-carbonitrile
CID 123353296
methyl 4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 123392683
methyl 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 90241857
ethane;methyl 4-methyl-2-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 144739570
[5-[(4-cyclopropyloxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123930986
2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile
CID 118167428
[7-methyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121364726
[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 78324952
[(2R,5R)-2-methyl-5-pyridin-2-ylsulfanylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3S,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] methanesulfonate;1H-pyridine-2-thione
CID 157385488
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 25124830
[(2R,5R)-2-methyl-5-(6-methylquinolin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212053

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile (CID 122653771) is 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile is Cc1ccnc(S[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1C#N.
What is the InChIKey of 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile?
The InChIKey is ABZHSBSEMRQVKS-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-15-9-10-24-21(19(15)13-23)30-17-8-7-16(2)27(14-17)22(29)18-5-3-4-6-20(18)28-25-11-12-26-28/h3-6,9-12,16-17H,7-8,14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile?
4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile has a molecular weight of 418.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 122653771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).