[(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

C41H46N10O5S3 — CID 157385488

IUPAC[(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
SMILESC[C@@H]1CC[C@@H](Sc2ccccn2)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1CC[C@H](OS(C)(=O)=O)CN1C(=O)c1ccccc1-n1nccn1.S=c1cccc[nH]1
InChIInChI=1S/C20H21N5OS.C16H20N4O4S.C5H5NS/c1-15-9-10-16(27-19-8-4-5-11-21-19)14-24(15)20(26)17-6-2-3-7-18(17)25-22-12-13-23-25;1-12-7-8-13(24-25(2,22)23)11-19(12)16(21)14-5-3-4-6-15(14)20-17-9-10-18-20;7-5-3-1-2-4-6-5/h2-8,11-13,15-16H,9-10,14H2,1H3;3-6,9-10,12-13H,7-8,11H2,1-2H3;1-4H,(H,6,7)/t15-,16-;12-,13+;/m11./s1
InChIKeyBLJNHQOUFIOEKY-PBJPVZHFSA-N
MW855.09 g/mol
LogP6.43
Rot. Bonds8

About [(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

[(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 (PubChem CID 157385488) has the molecular formula C41H46N10O5S3 and a molecular weight of 855.09 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157385488
Molecular FormulaC41H46N10O5S3
Molecular Weight855.09 g/mol
Exact Mass854.28
IUPAC Name[(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
SMILESC[C@@H]1CC[C@@H](Sc2ccccn2)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1CC[C@H](OS(C)(=O)=O)CN1C(=O)c1ccccc1-n1nccn1.S=c1cccc[nH]1
InChIInChI=1S/C20H21N5OS.C16H20N4O4S.C5H5NS/c1-15-9-10-16(27-19-8-4-5-11-21-19)14-24(15)20(26)17-6-2-3-7-18(17)25-22-12-13-23-25;1-12-7-8-13(24-25(2,22)23)11-19(12)16(21)14-5-3-4-6-15(14)20-17-9-10-18-20;7-5-3-1-2-4-6-5/h2-8,11-13,15-16H,9-10,14H2,1H3;3-6,9-10,12-13H,7-8,11H2,1-2H3;1-4H,(H,6,7)/t15-,16-;12-,13+;/m11./s1
InChIKeyBLJNHQOUFIOEKY-PBJPVZHFSA-N
XLogP6.43
TPSA174.09 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.09
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CC[C@@H](Sc2ccccn2)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1CC[C@H](OS(C)(=O)=O)CN1C(=O)c1ccccc1-n1nccn1.S=c1cccc[nH]1.
What is the InChIKey of [(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?
The InChIKey is BLJNHQOUFIOEKY-PBJPVZHFSA-N. The full InChI is InChI=1S/C20H21N5OS.C16H20N4O4S.C5H5NS/c1-15-9-10-16(27-19-8-4-5-11-21-19)14-24(15)20(26)17-6-2-3-7-18(17)25-22-12-13-23-25;1-12-7-8-13(24-25(2,22)23)11-19(12)16(21)14-5-3-4-6-15(14)20-17-9-10-18-20;7-5-3-1-2-4-6-5/h2-8,11-13,15-16H,9-10,14H2,1H3;3-6,9-10,12-13H,7-8,11H2,1-2H3;1-4H,(H,6,7)/t15-,16-;12-,13+;/m11./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 855.09 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157385488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).