2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

C21H24N4O3S — CID 74221903

IUPAC2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCOc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(SC)n1
InChIInChI=1S/C21H24N4O3S/c1-13-5-6-16(28-19-14(2)15(11-22)9-10-23-19)12-25(13)21(26)17-7-8-18(27-3)24-20(17)29-4/h7-10,13,16H,5-6,12H2,1-4H3/t13-,16-/m1/s1
InChIKeyYYMYXFQABPEWJD-CZUORRHYSA-N
MW412.52 g/mol
LogP3.46
Rot. Bonds5

About 2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74221903) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74221903
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCOc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(SC)n1
InChIInChI=1S/C21H24N4O3S/c1-13-5-6-16(28-19-14(2)15(11-22)9-10-23-19)12-25(13)21(26)17-7-8-18(27-3)24-20(17)29-4/h7-10,13,16H,5-6,12H2,1-4H3/t13-,16-/m1/s1
InChIKeyYYMYXFQABPEWJD-CZUORRHYSA-N
XLogP3.46
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(4-Isopropylpiperazin-1-yl)(6-(4-(methylthio)phenoxy)pyridin-3-yl)methanone
CID 24771243
US9546152, example 48
CID 74222754
US9546152, example 60
CID 74222941
US9546152, example 5
CID 118435993
US9546152, example 35
CID 74222581
N-(2-(4-Methoxyphenyl)-2-morpholinoethyl)-2-(methylthio)nicotinamide
CID 2997636
Orexin receptor antagonist 20
CID 71526475
Orexin receptor antagonist 28
CID 71526566
US9546152, example 25
CID 74222488
US9546152, example 32
CID 74222578
US9546152, example 33
CID 74222579
US9546152, example 44
CID 74222750

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74221903) is 2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(SC)n1.
What is the InChIKey of 2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is YYMYXFQABPEWJD-CZUORRHYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13-5-6-16(28-19-14(2)15(11-22)9-10-23-19)12-25(13)21(26)17-7-8-18(27-3)24-20(17)29-4/h7-10,13,16H,5-6,12H2,1-4H3/t13-,16-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 412.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-(6-methoxy-2-methylsulfanylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74221903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).