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

C20H21N3OS2 — CID 118167428

IUPAC2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESCSc1ccccc1C(=O)N1C[C@H](Sc2cc(C#N)ccn2)CC[C@H]1C
InChIInChI=1S/C20H21N3OS2/c1-14-7-8-16(26-19-11-15(12-21)9-10-22-19)13-23(14)20(24)17-5-3-4-6-18(17)25-2/h3-6,9-11,14,16H,7-8,13H2,1-2H3/t14-,16-/m1/s1
InChIKeyWMOLFBBUJPBDKQ-GDBMZVCRSA-N
MW383.54 g/mol
LogP4.46
Rot. Bonds4

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

2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 118167428) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile
PubChem CID118167428
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESCSc1ccccc1C(=O)N1C[C@H](Sc2cc(C#N)ccn2)CC[C@H]1C
InChIInChI=1S/C20H21N3OS2/c1-14-7-8-16(26-19-11-15(12-21)9-10-22-19)13-23(14)20(24)17-5-3-4-6-18(17)25-2/h3-6,9-11,14,16H,7-8,13H2,1-2H3/t14-,16-/m1/s1
InChIKeyWMOLFBBUJPBDKQ-GDBMZVCRSA-N
XLogP4.46
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
CID 118183270
4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carbonitrile
CID 122653771
2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
CID 71526207
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
CID 71526395
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile
CID 28665910
2-[(3S)-piperidin-3-yl]sulfanylpyridine-4-carbonitrile
CID 97165168
N-(5-cyano-2-methylphenyl)-2-methylsulfanylbenzamide
CID 78981326
2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile
CID 146092439
2-[3-(trifluoromethyl)cyclobutyl]sulfanylpyridine-4-carbonitrile
CID 167949413
2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
CID 95634366

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile (CID 118167428) is 2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile is CSc1ccccc1C(=O)N1C[C@H](Sc2cc(C#N)ccn2)CC[C@H]1C.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is WMOLFBBUJPBDKQ-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-14-7-8-16(26-19-11-15(12-21)9-10-22-19)13-23(14)20(24)17-5-3-4-6-18(17)25-2/h3-6,9-11,14,16H,7-8,13H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 383.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 118167428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).